3,5-dimethyl-N-(3-methyl-1-{7-[(2E)-3-phenylprop-2-en-1-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)benzamide

• ChemBase ID: 429583
• Molecular Formular: C29H37N5O
• Molecular Mass: 471.63698
• Monoisotopic Mass: 471.29981083
• SMILES: c1(n2c(nn1)CCN(CC2)C/C=C/c1ccccc1)C(NC(=O)c1cc(cc(c1)C)C)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)C/C=C/c1ccccc1)NC(=O)c1cc(C)cc(c1)C)C
• InChI: InChI=1S/C29H37N5O/c1-21(2)17-26(30-29(35)25-19-22(3)18-23(4)20-25)28-32-31-27-12-14-33(15-16-34(27)28)13-8-11-24-9-6-5-7-10-24/h5-11,18-21,26H,12-17H2,1-4H3,(H,30,35)/b11-8+
• InChIKey: LZGITJZZKNWHHW-DHZHZOJOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-N-(3-methyl-1-{7-[(2E)-3-phenylprop-2-en-1-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)benzamide
• IUPAC Traditional name: 3,5-dimethyl-N-(3-methyl-1-{7-[(2E)-3-phenylprop-2-en-1-yl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)benzamide
• Synonyms: 3,5-dimethyl-N-(3-methyl-1-{7-[(2E)-3-phenyl-2-propen-1-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.081413
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.303981
• LogD (pH = 7.4): 4.923523
• Log P: 5.254113
• Molar Refractivity: 145.8216 cm^3
• Polarizability: 54.396656 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.52
• LOG S: -7.18
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7