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

• ChemBase编号: 638050
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: c1(n(c(nn1)C1CCN(C(=O)Nc2cc(ccc2)C)CC1)C)Cn1nccc1
• Canonical SMILES: Cc1cccc(c1)NC(=O)N1CCC(CC1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C20H25N7O/c1-15-5-3-6-17(13-15)22-20(28)26-11-7-16(8-12-26)19-24-23-18(25(19)2)14-27-10-4-9-21-27/h3-6,9-10,13,16H,7-8,11-12,14H2,1-2H3,(H,22,28)
• InChIKey: LFOMZFCWEFMZRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-N-(3-methylphenyl)piperidine-1-carboxamide
• IUPAC传统名: 4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-N-(3-methylphenyl)piperidine-1-carboxamide
• 别名: N-(3-methylphenyl)-4-[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: 13.430189
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6009152
• LogD (pH = 7.4): 1.601201
• Log P: 1.6012051
• 摩尔折射率: 121.5799 cm^3
• 极化性: 40.211445 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: 1.37
• LOG S: -3.14
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 4