1-(4-methoxyphenyl)-N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}cyclopropane-1-carboxamide

• ChemBase编号: 460074
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: C1(C(=O)N(Cc2cc(n3nccc3)ccc2)C)(CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC1)C(=O)N(Cc1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C22H23N3O2/c1-24(16-17-5-3-6-19(15-17)25-14-4-13-23-25)21(26)22(11-12-22)18-7-9-20(27-2)10-8-18/h3-10,13-15H,11-12,16H2,1-2H3
• InChIKey: XORCWMGTVHESQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-methoxyphenyl)-N-methyl-N-{[3-(pyrazol-1-yl)phenyl]methyl}cyclopropane-1-carboxamide
• 别名: 1-(4-methoxyphenyl)-N-methyl-N-[3-(1H-pyrazol-1-yl)benzyl]cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5392416
• LogD (pH = 7.4): 3.539298
• Log P: 3.5392988
• 摩尔折射率: 105.692 cm^3
• 极化性: 41.04886 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.84
• LOG S: -4.26
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6