N-cyclopropyl-3-(2-methoxyphenyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzamide

• ChemBase编号: 427447
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: C(=O)(N(C1CC1)Cc1cn(nc1)C)c1cc(c2c(OC)cccc2)ccc1
• Canonical SMILES: COc1ccccc1c1cccc(c1)C(=O)N(C1CC1)Cc1cnn(c1)C
• InChI: InChI=1S/C22H23N3O2/c1-24-14-16(13-23-24)15-25(19-10-11-19)22(26)18-7-5-6-17(12-18)20-8-3-4-9-21(20)27-2/h3-9,12-14,19H,10-11,15H2,1-2H3
• InChIKey: OSCUKNYWNKVDEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-(2-methoxyphenyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzamide
• IUPAC传统名: N-cyclopropyl-3-(2-methoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]benzamide
• 别名: N-cyclopropyl-2'-methoxy-N-[(1-methyl-1H-pyrazol-4-yl)methyl]biphenyl-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3786097
• LogD (pH = 7.4): 3.378689
• Log P: 3.37869
• 摩尔折射率: 117.2564 cm^3
• 极化性: 41.43728 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: 2.57
• LOG S: -4.03
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6