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

• ChemBase编号: 690967
• 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(CCc1ncccc1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CCN1CCNCC1)CCc1ccccn1
• InChI: InChI=1S/C17H25N7O/c1-22(9-5-15-4-2-3-6-19-15)17(25)16-14-24(21-20-16)13-12-23-10-7-18-8-11-23/h2-4,6,14,18H,5,7-13H2,1H3
• InChIKey: VIKOGIVXPWNGEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-[2-(piperazin-1-yl)ethyl]-N-[2-(pyridin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-methyl-1-[2-(piperazin-1-yl)ethyl]-N-[2-(pyridin-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-methyl-1-(2-piperazin-1-ylethyl)-N-(2-pyridin-2-ylethyl)-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): -3.17851
• LogD (pH = 7.4): -1.8127054
• Log P: 0.012074265
• 摩尔折射率: 107.2256 cm^3
• 极化性: 36.627705 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: -1.56
• LOG S: -0.38
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 7