3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-N-(4-methylphenyl)piperidine-1-carboxamide

• ChemBase编号: 732131
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: c1(n(c(nn1)C1CN(C(=O)Nc2ccc(cc2)C)CCC1)C)Cn1nccc1
• Canonical SMILES: Cc1ccc(cc1)NC(=O)N1CCCC(C1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C20H25N7O/c1-15-6-8-17(9-7-15)22-20(28)26-11-3-5-16(13-26)19-24-23-18(25(19)2)14-27-12-4-10-21-27/h4,6-10,12,16H,3,5,11,13-14H2,1-2H3,(H,22,28)
• InChIKey: GAGJISSOYDWAOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-N-(4-methylphenyl)piperidine-1-carboxamide
• IUPAC传统名: 3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-N-(4-methylphenyl)piperidine-1-carboxamide
• 别名: N-(4-methylphenyl)-3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.792988
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7568289
• LogD (pH = 7.4): 1.7571088
• Log P: 1.7571125
• 摩尔折射率: 121.4259 cm^3
• 极化性: 40.210926 Å^3
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.42
• LOG S: -3.18
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 4