1-methyl-3-(2-methylpropyl)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 689535
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCc1c(n2ncnc2)cccc1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NCc1ccccc1n1cncn1)C)C
• InChI: InChI=1S/C18H22N6O/c1-13(2)8-15-9-17(23(3)22-15)18(25)20-10-14-6-4-5-7-16(14)24-12-19-11-21-24/h4-7,9,11-13H,8,10H2,1-3H3,(H,20,25)
• InChIKey: ZAMNYEZYEHQNLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(2-methylpropyl)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-5-(2-methylpropyl)-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}pyrazole-3-carboxamide
• 别名: 3-isobutyl-1-methyl-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.380255
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0825045
• LogD (pH = 7.4): 2.0826867
• Log P: 2.082689
• 摩尔折射率: 109.3304 cm^3
• 极化性: 36.64988 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.09
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6