N-[2-methoxy-1-(pyridin-2-yl)ethyl]-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 726815
• 分子式: C17H25N7O2
• 平均质量: 359.4261
• 单一同位素质量: 359.20697308
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)NC(c1ncccc1)COC
• Canonical SMILES: COCC(c1ccccn1)NC(=O)c1nnn(c1)CCN1CCNCC1
• InChI: InChI=1S/C17H25N7O2/c1-26-13-16(14-4-2-3-5-19-14)20-17(25)15-12-24(22-21-15)11-10-23-8-6-18-7-9-23/h2-5,12,16,18H,6-11,13H2,1H3,(H,20,25)
• InChIKey: UWHQHZGXWZPLEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.664315
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.442774
• LogD (pH = 7.4): -2.1079137
• Log P: -0.28363377
• 摩尔折射率: 108.4183 cm^3
• 极化性: 37.340446 Å^3
• 极化表面积: 97.2 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: 7
• 质子供体: 2
• Log P: -1.11
• LOG S: -0.88
• 极化表面积: 97.2 Å^2
• 可自由旋转的化学键: 8