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

• ChemBase编号: 852215
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: c1(c(n2nnnc2)n[nH]c1)C(=O)N1CC(CCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CCC1CCCN(C1)C(=O)c1c[nH]nc1n1cnnn1
• InChI: InChI=1S/C19H23N7O2/c1-28-16-6-2-4-14(10-16)7-8-15-5-3-9-25(12-15)19(27)17-11-20-22-18(17)26-13-21-23-24-26/h2,4,6,10-11,13,15H,3,5,7-9,12H2,1H3,(H,20,22)
• InChIKey: FNLGJRPUFYPEBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.996707
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2878962
• LogD (pH = 7.4): 2.287912
• Log P: 2.287913
• 摩尔折射率: 108.2394 cm^3
• 极化性: 38.886814 Å^3
• 极化表面积: 101.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.21
• LOG S: -3.01
• 极化表面积: 101.82 Å^2
• 可自由旋转的化学键: 6