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

• ChemBase编号: 387895
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(n2c(nn1)CCN(CC2)CCCc1ccccc1)C(NC(=O)C1CC1)C
• Canonical SMILES: O=C(C1CC1)NC(c1nnc2n1CCN(CC2)CCCc1ccccc1)C
• InChI: InChI=1S/C21H29N5O/c1-16(22-21(27)18-9-10-18)20-24-23-19-11-13-25(14-15-26(19)20)12-5-8-17-6-3-2-4-7-17/h2-4,6-7,16,18H,5,8-15H2,1H3,(H,22,27)
• InChIKey: HKAMZMRFGLNWOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.100454
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8172139
• LogD (pH = 7.4): 0.9409215
• Log P: 2.0220962
• 摩尔折射率: 107.8317 cm^3
• 极化性: 40.83718 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.64
• LOG S: -3.92
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7