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

• ChemBase编号: 456021
• 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)NC(c1cn(nc1)C)CC
• Canonical SMILES: CCC(c1cnn(c1)C)NC(=O)c1nnn(c1)CCN1CCNCC1
• InChI: InChI=1S/C16H26N8O/c1-3-14(13-10-18-22(2)11-13)19-16(25)15-12-24(21-20-15)9-8-23-6-4-17-5-7-23/h10-12,14,17H,3-9H2,1-2H3,(H,19,25)
• InChIKey: UKKXJPJPIZUZND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.719926
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.0921755
• LogD (pH = 7.4): -1.7696004
• Log P: 0.054543477
• 摩尔折射率: 118.1548 cm^3
• 极化性: 36.11587 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: -0.92
• LOG S: -2.25
• 极化表面积: 92.9 Å^2
• 可自由旋转的化学键: 7