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

• ChemBase编号: 502823
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C(=O)Nc2c(C)cccc2)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nnc(n1C)Cn1cncc1)Nc1ccccc1C
• InChI: InChI=1S/C20H25N7O/c1-15-6-3-4-8-17(15)22-20(28)27-10-5-7-16(12-27)19-24-23-18(25(19)2)13-26-11-9-21-14-26/h3-4,6,8-9,11,14,16H,5,7,10,12-13H2,1-2H3,(H,22,28)
• InChIKey: VYTLAIGFZNDANR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.604787
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9089875
• LogD (pH = 7.4): 1.3737489
• Log P: 1.4344585
• 摩尔折射率: 110.374 cm^3
• 极化性: 40.218067 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: 1.04
• LOG S: -2.85
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 4