3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 644956
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)Nc2cc3c(oc(=O)cc3C)cc2C)CC1
• Canonical SMILES: O=C(N1CCC(C1)n1nc(cc1C)C)Nc1cc2c(C)cc(=O)oc2cc1C
• InChI: InChI=1S/C21H24N4O3/c1-12-8-20(26)28-19-7-13(2)18(10-17(12)19)22-21(27)24-6-5-16(11-24)25-15(4)9-14(3)23-25/h7-10,16H,5-6,11H2,1-4H3,(H,22,27)
• InChIKey: NWVWHDSHKFPGMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: N-(4,7-dimethyl-2-oxochromen-6-yl)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidine-1-carboxamide
• 别名: N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.801321
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.453638
• LogD (pH = 7.4): 2.4563718
• Log P: 2.4564068
• 摩尔折射率: 119.5051 cm^3
• 极化性: 40.055588 Å^3
• 极化表面积: 76.46 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: 4
• 质子供体: 1
• Log P: 2.58
• LOG S: -4.18
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 2