3-(4-ethyl-1H-pyrazol-5-yl)-1-{4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]benzoyl}piperidine

• ChemBase编号: 699517
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: n1(nnnc1C)Cc1ccc(C(=O)N2CC(c3c(cn[nH]3)CC)CCC2)cc1
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)C(=O)c1ccc(cc1)Cn1nnnc1C
• InChI: InChI=1S/C20H25N7O/c1-3-16-11-21-23-19(16)18-5-4-10-26(13-18)20(28)17-8-6-15(7-9-17)12-27-14(2)22-24-25-27/h6-9,11,18H,3-5,10,12-13H2,1-2H3,(H,21,23)
• InChIKey: AVWWBCFBVOWSOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-ethyl-1H-pyrazol-5-yl)-1-{4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]benzoyl}piperidine
• IUPAC传统名: 3-(4-ethyl-2H-pyrazol-3-yl)-1-{4-[(5-methyl-1,2,3,4-tetrazol-1-yl)methyl]benzoyl}piperidine
• 别名: 3-(4-ethyl-1H-pyrazol-5-yl)-1-{4-[(5-methyl-1H-tetrazol-1-yl)methyl]benzoyl}piperidine

理论计算性质

JChem

• Acid pKa: 15.256258
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9150721
• LogD (pH = 7.4): 1.9152076
• Log P: 1.9152093
• 摩尔折射率: 121.4306 cm^3
• 极化性: 39.843887 Å^3
• 极化表面积: 92.59 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: 5
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.63
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 5