1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-[2-(4-methoxyphenyl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 563774
• 分子式: C24H28N4O2
• 平均质量: 404.50472
• 单一同位素质量: 404.22122616
• SMILES: c1(c(n(nc1)C)C)CN1C(C(=O)Nc2c(c3ccc(cc3)OC)cccc2)CCC1
• Canonical SMILES: COc1ccc(cc1)c1ccccc1NC(=O)C1CCCN1Cc1cnn(c1C)C
• InChI: InChI=1S/C24H28N4O2/c1-17-19(15-25-27(17)2)16-28-14-6-9-23(28)24(29)26-22-8-5-4-7-21(22)18-10-12-20(30-3)13-11-18/h4-5,7-8,10-13,15,23H,6,9,14,16H2,1-3H3,(H,26,29)
• InChIKey: RVQRSYIILLNFAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-[2-(4-methoxyphenyl)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-[(1,5-dimethylpyrazol-4-yl)methyl]-N-[2-(4-methoxyphenyl)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(4'-methoxy-2-biphenylyl)prolinamide

理论计算性质

JChem

• Acid pKa: 12.797181
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6875283
• LogD (pH = 7.4): 3.2713
• Log P: 3.561657
• 摩尔折射率: 131.9014 cm^3
• 极化性: 46.77781 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: 2.71
• LOG S: -3.98
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5