1-methyl-N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 381353
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NC(c1c(n(nc1)c1ccccc1)C)C
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NC(c1cnn(c1C)c1ccccc1)C)C)C
• InChI: InChI=1S/C21H27N5O/c1-14(2)11-17-12-20(25(5)24-17)21(27)23-15(3)19-13-22-26(16(19)4)18-9-7-6-8-10-18/h6-10,12-15H,11H2,1-5H3,(H,23,27)
• InChIKey: YOCVCPSMOLPBSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-N-[1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: 3-isobutyl-1-methyl-N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• LogD (pH = 5.5): 3.385164
• LogD (pH = 7.4): 3.3853428
• Log P: 3.3853452
• 摩尔折射率: 119.7248 cm^3
• 极化性: 41.13711 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.428128
• 质子受体: 3
• 质子供体: 1

Provided by Chembridge

• Log P: 3.27
• LOG S: -4.66
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1