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

• ChemBase编号: 546134
• 分子式: C16H26N8O
• 平均质量: 346.43064
• 单一同位素质量: 346.22295749
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)N(CCc1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)CCN(C(=O)c1nnn(c1)CCN1CCNCC1)C
• InChI: InChI=1S/C16H26N8O/c1-21(6-3-14-11-18-22(2)12-14)16(25)15-13-24(20-19-15)10-9-23-7-4-17-5-8-23/h11-13,17H,3-10H2,1-2H3
• InChIKey: PNWLAJNQIVOFPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-1-[2-(piperazin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-1-(2-piperazin-1-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): -3.5189302
• LogD (pH = 7.4): -2.1964133
• Log P: -0.37221667
• 摩尔折射率: 118.8637 cm^3
• 极化性: 36.117924 Å^3
• 极化表面积: 84.11 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: -2.12
• LOG S: -1.23
• 极化表面积: 84.11 Å^2
• 可自由旋转的化学键: 7