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

• ChemBase ID: 643896
• Molecular Formular: C23H26N6O
• Molecular Mass: 402.49214
• Monoisotopic Mass: 402.21680948
• SMILES: n12c(nnc1CCN(C/C(=C/c1ccccc1)/C)CC2)CNC(=O)c1ccncc1
• Canonical SMILES: C/C(=C\c1ccccc1)/CN1CCn2c(CC1)nnc2CNC(=O)c1ccncc1
• InChI: InChI=1S/C23H26N6O/c1-18(15-19-5-3-2-4-6-19)17-28-12-9-21-26-27-22(29(21)14-13-28)16-25-23(30)20-7-10-24-11-8-20/h2-8,10-11,15H,9,12-14,16-17H2,1H3,(H,25,30)/b18-15+
• InChIKey: NIPRDWRMTMQHBW-OBGWFSINSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.010132
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8740662
• LogD (pH = 7.4): 0.865315
• Log P: 1.4300848
• Molar Refractivity: 119.6968 cm^3
• Polarizability: 44.42879 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.54
• LOG S: -4.14
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6