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

• ChemBase编号: 624522
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: c1(n(nc(c1)C)c1c(C)cccc1)NC(=O)N1CC(c2nc(n[nH]2)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1[nH]nc(n1)C)Nc1cc(nn1c1ccccc1C)C
• InChI: InChI=1S/C20H25N7O/c1-13-7-4-5-9-17(13)27-18(11-14(2)25-27)22-20(28)26-10-6-8-16(12-26)19-21-15(3)23-24-19/h4-5,7,9,11,16H,6,8,10,12H2,1-3H3,(H,22,28)(H,21,23,24)
• InChIKey: MYKXDRSTZNZKCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.075803
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9217224
• LogD (pH = 7.4): 2.9133525
• Log P: 2.9221656
• 摩尔折射率: 110.2076 cm^3
• 极化性: 40.869476 Å^3
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.24
• LOG S: -3.88
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 3