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

• ChemBase编号: 331860
• 分子式: C20H23N5O4
• 平均质量: 397.42772
• 单一同位素质量: 397.17500424
• SMILES: n12c(nnc1CCN(C(=O)Cc1cc3c(OCO3)cc1)CC2)CNC(=O)C1CC1
• Canonical SMILES: O=C(C1CC1)NCc1nnc2n1CCN(CC2)C(=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H23N5O4/c26-19(10-13-1-4-15-16(9-13)29-12-28-15)24-6-5-17-22-23-18(25(17)8-7-24)11-21-20(27)14-2-3-14/h1,4,9,14H,2-3,5-8,10-12H2,(H,21,27)
• InChIKey: WKWBEUKJFVUHCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.054416
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.31995943
• LogD (pH = 7.4): -0.319905
• Log P: -0.31990346
• 摩尔折射率: 104.1292 cm^3
• 极化性: 39.616585 Å^3
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.18
• LOG S: -2.99
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 5