N'1-{1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}cyclopropane-1,1-dicarboxamide

• ChemBase编号: 428512
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: C1(C(=O)NC(c2c(n(nc2)c2c3c(ccc2)cccc3)C)C)(CC1)C(=O)N
• Canonical SMILES: O=C(C1(CC1)C(=O)N)NC(c1cnn(c1C)c1cccc2c1cccc2)C
• InChI: InChI=1S/C21H22N4O2/c1-13(24-20(27)21(10-11-21)19(22)26)17-12-23-25(14(17)2)18-9-5-7-15-6-3-4-8-16(15)18/h3-9,12-13H,10-11H2,1-2H3,(H2,22,26)(H,24,27)
• InChIKey: SPEAZPBECYPUFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'1-{1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}cyclopropane-1,1-dicarboxamide
• IUPAC传统名: N'1-{1-[5-methyl-1-(naphthalen-1-yl)pyrazol-4-yl]ethyl}cyclopropane-1,1-dicarboxamide
• 别名: N~1~-{1-[5-methyl-1-(1-naphthyl)-1H-pyrazol-4-yl]ethyl}cyclopropane-1,1-dicarboxamide

理论计算性质

JChem

• Acid pKa: 14.1446495
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.32976
• LogD (pH = 7.4): 2.3298516
• Log P: 2.329853
• 摩尔折射率: 103.7952 cm^3
• 极化性: 41.25782 Å^3
• 极化表面积: 90.01 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: 2
• Log P: 1.26
• LOG S: -2.92
• 极化表面积: 90.01 Å^2
• 可自由旋转的化学键: 5