3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-N-(2-methylphenyl)-3-oxopropanamide

• ChemBase编号: 837235
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)CC(=O)Nc2c(C)cccc2)CC1
• Canonical SMILES: O=C(Nc1ccccc1C)CC(=O)N1CCC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C19H24N4O2/c1-13-6-4-5-7-17(13)20-18(24)11-19(25)22-9-8-16(12-22)23-15(3)10-14(2)21-23/h4-7,10,16H,8-9,11-12H2,1-3H3,(H,20,24)
• InChIKey: XKFRSPZOVNPGGF-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]-N-(2-methylphenyl)-3-oxopropanamide
• IUPAC传统名: 3-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-N-(2-methylphenyl)-3-oxopropanamide
• 别名: 3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-N-(2-methylphenyl)-3-oxopropanamide

理论计算性质

JChem

• Acid pKa: 13.134559
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.762961
• LogD (pH = 7.4): 1.765694
• Log P: 1.7657298
• 摩尔折射率: 109.2221 cm^3
• 极化性: 36.592525 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.63
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4