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

• ChemBase编号: 469067
• 分子式: C17H26N8O
• 平均质量: 358.44134
• 单一同位素质量: 358.22295749
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)NC(c1n(ccn1)C)C1CC1
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCNCC1)NC(c1nccn1C)C1CC1
• InChI: InChI=1S/C17H26N8O/c1-23-7-6-19-16(23)15(13-2-3-13)20-17(26)14-12-25(22-21-14)11-10-24-8-4-18-5-9-24/h6-7,12-13,15,18H,2-5,8-11H2,1H3,(H,20,26)
• InChIKey: PABCXQBPWVTKKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.058005
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.7945611
• LogD (pH = 7.4): -1.9805199
• Log P: -0.14150794
• 摩尔折射率: 109.1744 cm^3
• 极化性: 37.239124 Å^3
• 极化表面积: 92.9 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: 6
• 质子供体: 2
• Log P: -1.33
• LOG S: -1.99
• 极化表面积: 92.9 Å^2
• 可自由旋转的化学键: 7