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

• ChemBase编号: 591757
• 分子式: C17H25N7O
• 平均质量: 343.4267
• 单一同位素质量: 343.21205846
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)N(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)CCN1CCNCC1)Cc1ccncc1
• InChI: InChI=1S/C17H25N7O/c1-2-23(13-15-3-5-18-6-4-15)17(25)16-14-24(21-20-16)12-11-22-9-7-19-8-10-22/h3-6,14,19H,2,7-13H2,1H3
• InChIKey: ZWLZFPFQCXQMCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-[2-(piperazin-1-yl)ethyl]-N-(pyridin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-ethyl-1-[2-(piperazin-1-yl)ethyl]-N-(pyridin-4-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-ethyl-1-(2-piperazin-1-ylethyl)-N-(pyridin-4-ylmethyl)-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): -3.2057796
• LogD (pH = 7.4): -1.775394
• Log P: 0.050397594
• 摩尔折射率: 107.797 cm^3
• 极化性: 36.625027 Å^3
• 极化表面积: 79.18 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: 1
• Log P: -1.44
• LOG S: -0.48
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 7