N-methyl-1-[2-(piperazin-1-yl)ethyl]-N-(quinolin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 406133
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)N(Cc1cc2c(nc1)cccc2)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CCN1CCNCC1)Cc1cnc2c(c1)cccc2
• InChI: InChI=1S/C20H25N7O/c1-25(14-16-12-17-4-2-3-5-18(17)22-13-16)20(28)19-15-27(24-23-19)11-10-26-8-6-21-7-9-26/h2-5,12-13,15,21H,6-11,14H2,1H3
• InChIKey: XKVKAZMAIHZKPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.096987
• LogD (pH = 7.4): -0.75551414
• Log P: 1.0689167
• 摩尔折射率: 119.1266 cm^3
• 极化性: 42.283104 Å^3
• 极化表面积: 79.18 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: 1
• Log P: -0.62
• LOG S: -2.75
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 6