3,5-dimethyl-N-(3-methyl-1-{7-[(2E)-2-methylbut-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: 389419
• Molecular Formular: C25H37N5O
• Molecular Mass: 423.59418
• Monoisotopic Mass: 423.29981083
• SMILES: c1(n2c(nn1)CCN(C/C(=C/C)/C)CC2)C(NC(=O)c1cc(cc(c1)C)C)CC(C)C
• Canonical SMILES: C/C=C(/CN1CCc2n(CC1)c(nn2)C(NC(=O)c1cc(C)cc(c1)C)CC(C)C)\C
• InChI: InChI=1S/C25H37N5O/c1-7-18(4)16-29-9-8-23-27-28-24(30(23)11-10-29)22(12-17(2)3)26-25(31)21-14-19(5)13-20(6)15-21/h7,13-15,17,22H,8-12,16H2,1-6H3,(H,26,31)/b18-7+
• InChIKey: CGLNVWWRSCOJHW-CNHKJKLMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-N-(3-methyl-1-{7-[(2E)-2-methylbut-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)-2-methylbut-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)-2-methyl-2-buten-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): 2.040717
• LogD (pH = 7.4): 3.7624764
• Log P: 4.2809706
• Molar Refractivity: 130.0086 cm^3
• Polarizability: 48.39844 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.99
• LOG S: -6.03
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6