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

• ChemBase编号: 836274
• 分子式: C18H29N7O
• 平均质量: 359.46916
• 单一同位素质量: 359.24335858
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)N(CCCc1n(ccn1)C)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CCC1CCCCN1)CCCc1nccn1C
• InChI: InChI=1S/C18H29N7O/c1-23-13-10-20-17(23)7-5-11-24(2)18(26)16-14-25(22-21-16)12-8-15-6-3-4-9-19-15/h10,13-15,19H,3-9,11-12H2,1-2H3
• InChIKey: BIGSMHLISKOWLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-methyl-N-[3-(1-methylimidazol-2-yl)propyl]-1-[2-(piperidin-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-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): -3.2283192
• LogD (pH = 7.4): -2.1176705
• Log P: 0.73828185
• 摩尔折射率: 112.4657 cm^3
• 极化性: 38.26638 Å^3
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.03
• LOG S: -2.25
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 8