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

• ChemBase编号: 531930
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)CCCn2nnnc2)CC1)c1c(C)cccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]ncc1c1ccccc1C)CCCn1cnnn1
• InChI: InChI=1S/C20H25N7O/c1-15-5-2-3-6-17(15)18-13-21-23-20(18)16-8-11-26(12-9-16)19(28)7-4-10-27-14-22-24-25-27/h2-3,5-6,13-14,16H,4,7-12H2,1H3,(H,21,23)
• InChIKey: XFQAXHLHEVAYQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.351174
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5747794
• LogD (pH = 7.4): 1.574845
• Log P: 1.5748458
• 摩尔折射率: 121.2941 cm^3
• 极化性: 41.557026 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: 2.51
• LOG S: -4.11
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 6