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

• ChemBase编号: 473300
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: n1(c(c(cn1)C(NC(=O)CC1CC1)C)C)c1c(C)cccc1
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1ccccc1C)C)CC1CC1
• InChI: InChI=1S/C18H23N3O/c1-12-6-4-5-7-17(12)21-14(3)16(11-19-21)13(2)20-18(22)10-15-8-9-15/h4-7,11,13,15H,8-10H2,1-3H3,(H,20,22)
• InChIKey: FVATZAGWJOFSHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.618999
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.101541
• LogD (pH = 7.4): 3.1016335
• Log P: 3.1016347
• 摩尔折射率: 88.9209 cm^3
• 极化性: 34.30751 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.87
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5