N-[2-(4-methoxyphenyl)phenyl]-1-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 763031
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: N1(C(C(=O)Nc2c(c3ccc(cc3)OC)cccc2)CCC1)Cc1cn(nc1)C
• Canonical SMILES: COc1ccc(cc1)c1ccccc1NC(=O)C1CCCN1Cc1cnn(c1)C
• InChI: InChI=1S/C23H26N4O2/c1-26-15-17(14-24-26)16-27-13-5-8-22(27)23(28)25-21-7-4-3-6-20(21)18-9-11-19(29-2)12-10-18/h3-4,6-7,9-12,14-15,22H,5,8,13,16H2,1-2H3,(H,25,28)
• InChIKey: VJOZWAGUHDKMFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)phenyl]-1-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: N-[2-(4-methoxyphenyl)phenyl]-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2-carboxamide
• 别名: N-(4'-methoxy-2-biphenylyl)-1-[(1-methyl-1H-pyrazol-4-yl)methyl]prolinamide

理论计算性质

JChem

• Acid pKa: 12.797167
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7042205
• LogD (pH = 7.4): 3.1667655
• Log P: 3.3620956
• 摩尔折射率: 126.7517 cm^3
• 极化性: 45.013344 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.75
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5