N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 526975
• 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(c1n(ncc1)C)CC
• Canonical SMILES: CCC(c1ccnn1C)NC(=O)c1nnn(c1)CCN1CCNCC1
• InChI: InChI=1S/C16H26N8O/c1-3-13(15-4-5-18-22(15)2)19-16(25)14-12-24(21-20-14)11-10-23-8-6-17-7-9-23/h4-5,12-13,17H,3,6-11H2,1-2H3,(H,19,25)
• InChIKey: GJCVPHDMJYIQMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[1-(2-methylpyrazol-3-yl)propyl]-1-[2-(piperazin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-1-(2-piperazin-1-ylethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.822638
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.1722012
• LogD (pH = 7.4): -1.8496156
• Log P: -0.0254554
• 摩尔折射率: 118.0323 cm^3
• 极化性: 36.116596 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