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

• ChemBase编号: 446086
• 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)CC)C(=O)N(Cc1cc(n2nccc2)ccc1)C
• Canonical SMILES: CCn1nc(cc1C(=O)N(Cc1cccc(c1)n1cccn1)C)CC(C)C
• InChI: InChI=1S/C21H27N5O/c1-5-25-20(14-18(23-25)12-16(2)3)21(27)24(4)15-17-8-6-9-19(13-17)26-11-7-10-22-26/h6-11,13-14,16H,5,12,15H2,1-4H3
• InChIKey: YOLMOMRGTCDFCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3495564
• LogD (pH = 7.4): 3.3496912
• Log P: 3.3496928
• 摩尔折射率: 119.8016 cm^3
• 极化性: 41.216324 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.79
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 7