N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 627503
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)N(Cc1nc(cc(c1)C)C)C
• Canonical SMILES: Cc1cc(nc(c1)C)CN(C(=O)c1nnn(c1)CCN1CCNCC1)C
• InChI: InChI=1S/C18H27N7O/c1-14-10-15(2)20-16(11-14)12-23(3)18(26)17-13-25(22-21-17)9-8-24-6-4-19-5-7-24/h10-11,13,19H,4-9,12H2,1-3H3
• InChIKey: ILEDHXZCWGWBFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-1-[2-(piperazin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-1-(2-piperazin-1-ylethyl)-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): -3.0837023
• LogD (pH = 7.4): -1.4113475
• Log P: 0.4198531
• 摩尔折射率: 112.1589 cm^3
• 极化性: 38.311768 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: -1.06
• LOG S: -0.91
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 6