N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 397643
• 分子式: C20H26N6O3
• 平均质量: 398.45884
• 单一同位素质量: 398.20663872
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)N(C1CC1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N(C1CC1)Cc1ccc2c(c1)OCO2)c1nnn(c1)CCN1CCNCC1
• InChI: InChI=1S/C20H26N6O3/c27-20(17-13-25(23-22-17)10-9-24-7-5-21-6-8-24)26(16-2-3-16)12-15-1-4-18-19(11-15)29-14-28-18/h1,4,11,13,16,21H,2-3,5-10,12,14H2
• InChIKey: CFUAOWCWDYFYFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-1-[2-(piperazin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-1-(2-piperazin-1-ylethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.1464994
• LogD (pH = 7.4): -0.8241005
• Log P: 1.0000601
• 摩尔折射率: 118.1834 cm^3
• 极化性: 41.129646 Å^3
• 极化表面积: 84.75 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: 7
• 质子供体: 1
• Log P: -0.25
• LOG S: -3.2
• 极化表面积: 84.75 Å^2
• 可自由旋转的化学键: 7