N-(1-{7-[(2,3-dimethoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)cyclopropanecarboxamide

• ChemBase ID: 477342
• Molecular Formular: C21H29N5O3
• Molecular Mass: 399.48666
• Monoisotopic Mass: 399.22703981
• SMILES: c1(n2c(nn1)CCN(Cc1c(c(OC)ccc1)OC)CC2)C(NC(=O)C1CC1)C
• Canonical SMILES: COc1c(cccc1OC)CN1CCc2n(CC1)c(nn2)C(NC(=O)C1CC1)C
• InChI: InChI=1S/C21H29N5O3/c1-14(22-21(27)15-7-8-15)20-24-23-18-9-10-25(11-12-26(18)20)13-16-5-4-6-17(28-2)19(16)29-3/h4-6,14-15H,7-13H2,1-3H3,(H,22,27)
• InChIKey: QMYCEPOHNVBLQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{7-[(2,3-dimethoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)cyclopropanecarboxamide
• IUPAC Traditional name: N-(1-{7-[(2,3-dimethoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)cyclopropanecarboxamide
• Synonyms: N-{1-[7-(2,3-dimethoxybenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.6743
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.9517369
• LogD (pH = 7.4): 0.65651846
• Log P: 0.97352374
• Molar Refractivity: 111.4021 cm^3
• Polarizability: 42.28552 Å^3
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.27
• LOG S: -3.48
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 5