1-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-4-(1H-1,2,3,4-tetrazol-1-yl)butan-1-one

• ChemBase编号: 498958
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(C(=O)CCCn2nnnc2)CCC1
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)CCCn1cnnn1
• InChI: InChI=1S/C20H25N7O/c1-15-6-8-16(9-7-15)18-12-21-23-20(18)17-4-2-10-26(13-17)19(28)5-3-11-27-14-22-24-25-27/h6-9,12,14,17H,2-5,10-11,13H2,1H3,(H,21,23)
• InChIKey: CTACDFVBKHWHMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-4-(1H-1,2,3,4-tetrazol-1-yl)butan-1-one
• IUPAC传统名: 1-{3-[4-(4-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-4-(1,2,3,4-tetrazol-1-yl)butan-1-one
• 别名: 3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]-1-[4-(1H-tetrazol-1-yl)butanoyl]piperidine

理论计算性质

JChem

• Acid pKa: 14.406337
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.616336
• LogD (pH = 7.4): 1.6164017
• Log P: 1.6164025
• 摩尔折射率: 121.1953 cm^3
• 极化性: 41.556118 Å^3
• 极化表面积: 92.59 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: 5
• 质子供体: 1
• Log P: 2.52
• LOG S: -4.12
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 6