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

• ChemBase编号: 416173
• 分子式: C21H30N6O2
• 平均质量: 398.5019
• 单一同位素质量: 398.24302423
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(NC(=O)C)cc1)C(NC(=O)C(C)C)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCn2c(CC1)nnc2C(NC(=O)C(C)C)C
• InChI: InChI=1S/C21H30N6O2/c1-14(2)21(29)22-15(3)20-25-24-19-9-10-26(11-12-27(19)20)13-17-5-7-18(8-6-17)23-16(4)28/h5-8,14-15H,9-13H2,1-4H3,(H,22,29)(H,23,28)
• InChIKey: URKDKTVJKHCRKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(4-acetamidophenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-2-methylpropanamide
• IUPAC传统名: N-(1-{7-[(4-acetamidophenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-2-methylpropanamide
• 别名: N-(1-{7-[4-(acetylamino)benzyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 13.02693
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4532309
• LogD (pH = 7.4): 0.30820596
• Log P: 0.99030256
• 摩尔折射率: 115.1409 cm^3
• 极化性: 42.845676 Å^3
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.42
• LOG S: -3.61
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 5