2-[2-(pyrrolidin-1-yl)ethyl]-1-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]piperidine

• ChemBase编号: 613738
• 分子式: C16H24N8O
• 平均质量: 344.41476
• 单一同位素质量: 344.20730743
• SMILES: c1(c(n2nnnc2)n[nH]c1)C(=O)N1C(CCN2CCCC2)CCCC1
• Canonical SMILES: O=C(c1c[nH]nc1n1cnnn1)N1CCCCC1CCN1CCCC1
• InChI: InChI=1S/C16H24N8O/c25-16(14-11-17-19-15(14)24-12-18-20-21-24)23-9-2-1-5-13(23)6-10-22-7-3-4-8-22/h11-13H,1-10H2,(H,17,19)
• InChIKey: PXCSUHZUTMSFGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(pyrrolidin-1-yl)ethyl]-1-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]piperidine
• IUPAC传统名: 2-[2-(pyrrolidin-1-yl)ethyl]-1-[3-(1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]piperidine
• 别名: 2-[2-(1-pyrrolidinyl)ethyl]-1-{[3-(1H-tetrazol-1-yl)-1H-pyrazol-4-yl]carbonyl}piperidine

理论计算性质

JChem

• Acid pKa: 12.977179
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.7226634
• LogD (pH = 7.4): -1.2926424
• Log P: 0.601839
• 摩尔折射率: 98.1033 cm^3
• 极化性: 35.026493 Å^3
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.38
• LOG S: -2.7
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 5