3-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-6-methoxy-1,2-dihydroquinolin-2-one

• ChemBase编号: 688865
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: n1(nc(cc1C)C)C1CN(Cc2c(=O)[nH]c3c(c2)cc(cc3)OC)CC1
• Canonical SMILES: COc1ccc2c(c1)cc(c(=O)[nH]2)CN1CCC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C20H24N4O2/c1-13-8-14(2)24(22-13)17-6-7-23(12-17)11-16-9-15-10-18(26-3)4-5-19(15)21-20(16)25/h4-5,8-10,17H,6-7,11-12H2,1-3H3,(H,21,25)
• InChIKey: UZTWBGMMKXRDHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-6-methoxy-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl}-6-methoxy-1H-quinolin-2-one
• 别名: 3-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-6-methoxyquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.07266
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9424299
• LogD (pH = 7.4): 0.8305902
• Log P: 1.7717112
• 摩尔折射率: 114.9012 cm^3
• 极化性: 38.51881 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.12
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 4