1-(3-chloro-4-methoxyphenyl)-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 737144
• 分子式: C19H21ClN4O3
• 平均质量: 388.84804
• 单一同位素质量: 388.13021823
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1n[nH]c2c1CCC2)c1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)N1CC(CC1=O)C(=O)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C19H21ClN4O3/c1-27-17-6-5-12(8-14(17)20)24-10-11(7-18(24)25)19(26)21-9-16-13-3-2-4-15(13)22-23-16/h5-6,8,11H,2-4,7,9-10H2,1H3,(H,21,26)(H,22,23)
• InChIKey: KEYYVRCNGJVZBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-4-methoxyphenyl)-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-(3-chloro-4-methoxyphenyl)-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-5-oxopyrrolidine-3-carboxamide
• 别名: 1-(3-chloro-4-methoxyphenyl)-5-oxo-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.975658
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4255797
• LogD (pH = 7.4): 1.4256898
• Log P: 1.4256922
• 摩尔折射率: 101.6955 cm^3
• 极化性: 38.571907 Å^3
• 极化表面积: 87.32 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: 4
• 质子供体: 2
• Log P: 1.47
• LOG S: -3.29
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5