N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}cyclopropanecarboxamide

• ChemBase编号: 447720
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: n1(c(c(cn1)C(NC(=O)C1CC1)C)C)c1c(C)cccc1
• Canonical SMILES: O=C(C1CC1)NC(c1cnn(c1C)c1ccccc1C)C
• InChI: InChI=1S/C17H21N3O/c1-11-6-4-5-7-16(11)20-13(3)15(10-18-20)12(2)19-17(21)14-8-9-14/h4-7,10,12,14H,8-9H2,1-3H3,(H,19,21)
• InChIKey: FZBYNNNDYWHUCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}cyclopropanecarboxamide
• IUPAC传统名: N-{1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl}cyclopropanecarboxamide
• 别名: N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.522528
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9129395
• LogD (pH = 7.4): 2.913032
• Log P: 2.9130332
• 摩尔折射率: 84.3458 cm^3
• 极化性: 32.463028 Å^3
• 极化表面积: 46.92 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: 3
• 质子供体: 1
• Log P: 2.38
• LOG S: -4.41
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4