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

• ChemBase编号: 340690
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: n12c(nnc1CCNC(=O)C(C)C)CCN(CC2)CCCc1ccccc1
• Canonical SMILES: O=C(C(C)C)NCCc1nnc2n1CCN(CC2)CCCc1ccccc1
• InChI: InChI=1S/C21H31N5O/c1-17(2)21(27)22-12-10-19-23-24-20-11-14-25(15-16-26(19)20)13-6-9-18-7-4-3-5-8-18/h3-5,7-8,17H,6,9-16H2,1-2H3,(H,22,27)
• InChIKey: PHHSPOCMKIVRAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.608323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7588019
• LogD (pH = 7.4): 0.98398906
• Log P: 2.1540706
• 摩尔折射率: 109.8394 cm^3
• 极化性: 41.56725 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.5
• LOG S: -4.04
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7