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

• ChemBase编号: 630156
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)N(Cc1nc(cc(c1)C)C)C
• Canonical SMILES: Cc1cc(nc(c1)C)CN(C(=O)c1nnn(c1)CCC1CCCCN1)C
• InChI: InChI=1S/C19H28N6O/c1-14-10-15(2)21-17(11-14)12-24(3)19(26)18-13-25(23-22-18)9-7-16-6-4-5-8-20-16/h10-11,13,16,20H,4-9,12H2,1-3H3
• InChIKey: RGPKLTCARRGZGU-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-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-1-[2-(piperidin-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-1-(2-piperidin-2-ylethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0471957
• LogD (pH = 7.4): -1.2815979
• Log P: 1.5428264
• 摩尔折射率: 112.7864 cm^3
• 极化性: 38.62156 Å^3
• 极化表面积: 75.94 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: 5
• 质子供体: 1
• Log P: 0.0
• LOG S: -1.81
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6