N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-5-oxo-1-[4-(propan-2-yl)phenyl]pyrrolidine-3-carboxamide

• ChemBase编号: 365707
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1n[nH]c2c1CCC2)c1ccc(cc1)C(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)c1ccc(cc1)C(C)C)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C21H26N4O2/c1-13(2)14-6-8-16(9-7-14)25-12-15(10-20(25)26)21(27)22-11-19-17-4-3-5-18(17)23-24-19/h6-9,13,15H,3-5,10-12H2,1-2H3,(H,22,27)(H,23,24)
• InChIKey: KSSXARLVKRTTII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-5-oxo-1-[4-(propan-2-yl)phenyl]pyrrolidine-3-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1-(4-isopropylphenyl)-5-oxopyrrolidine-3-carboxamide
• 别名: 1-(4-isopropylphenyl)-5-oxo-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.814177
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2242155
• LogD (pH = 7.4): 2.2243264
• Log P: 2.224328
• 摩尔折射率: 104.6183 cm^3
• 极化性: 39.541786 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 2.32
• LOG S: -3.85
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5