1-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl}-3-methoxy-1,2-dihydropyridin-2-one

• ChemBase编号: 324753
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)Cn2c(=O)c(ccc2)OC)CC1
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N1CCC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C17H22N4O3/c1-12-9-13(2)21(18-12)14-6-8-19(10-14)16(22)11-20-7-4-5-15(24-3)17(20)23/h4-5,7,9,14H,6,8,10-11H2,1-3H3
• InChIKey: FXDMIOJPUWMBEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl}-3-methoxy-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl}-3-methoxypyridin-2-one
• 别名: 1-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl}-3-methoxypyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.27191
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2691203
• LogD (pH = 7.4): -0.26638684
• Log P: -0.26635188
• 摩尔折射率: 102.661 cm^3
• 极化性: 33.96756 Å^3
• 极化表面积: 67.67 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: 0
• Log P: 0.61
• LOG S: -2.13
• 极化表面积: 69.36 Å^2
• 可自由旋转的化学键: 4