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

• ChemBase编号: 499126
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: n1nn(c(n1)C)CCC(=O)N1CC(c2c(c3ccc(cc3)C)cn[nH]2)CCC1
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)CCn1nnnc1C
• InChI: InChI=1S/C20H25N7O/c1-14-5-7-16(8-6-14)18-12-21-23-20(18)17-4-3-10-26(13-17)19(28)9-11-27-15(2)22-24-25-27/h5-8,12,17H,3-4,9-11,13H2,1-2H3,(H,21,23)
• InChIKey: WKMRZOHARRMBHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-1-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(5-methyl-1,2,3,4-tetrazol-1-yl)-1-{3-[4-(4-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}propan-1-one
• 别名: 3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]-1-[3-(5-methyl-1H-tetrazol-1-yl)propanoyl]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): 1.4507391
• LogD (pH = 7.4): 1.4508052
• Log P: 1.450806
• 摩尔折射率: 120.881 cm^3
• 极化性: 41.476395 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: 2.03
• LOG S: -3.7
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 5