3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(2-oxo-2,3-dihydro-1H-indol-5-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 859463
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)Nc2cc3c(NC(=O)C3)cc2)CC1
• Canonical SMILES: O=C1Nc2c(C1)cc(cc2)NC(=O)N1CCC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C18H21N5O2/c1-11-7-12(2)23(21-11)15-5-6-22(10-15)18(25)19-14-3-4-16-13(8-14)9-17(24)20-16/h3-4,7-8,15H,5-6,9-10H2,1-2H3,(H,19,25)(H,20,24)
• InChIKey: QEJPAPKGZYNIQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(2-oxo-2,3-dihydro-1H-indol-5-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: 3-(3,5-dimethylpyrazol-1-yl)-N-(2-oxo-1,3-dihydroindol-5-yl)pyrrolidine-1-carboxamide
• 别名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(2-oxo-2,3-dihydro-1H-indol-5-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.972772
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.92951286
• LogD (pH = 7.4): 0.9322453
• Log P: 0.93228143
• 摩尔折射率: 108.2182 cm^3
• 极化性: 35.236164 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.41
• LOG S: -2.02
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 2