1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-3-(3-hydroxyquinoxalin-2-yl)propan-1-one

• ChemBase编号: 481233
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)CCc2nc3c(nc2O)cccc3)CC1
• Canonical SMILES: O=C(N1CCC(C1)n1nc(cc1C)C)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C20H23N5O2/c1-13-11-14(2)25(23-13)15-9-10-24(12-15)19(26)8-7-18-20(27)22-17-6-4-3-5-16(17)21-18/h3-6,11,15H,7-10,12H2,1-2H3,(H,22,27)
• InChIKey: LBGVLQHBKLUPBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-3-(3-hydroxyquinoxalin-2-yl)propan-1-one
• IUPAC传统名: 1-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-3-(3-hydroxyquinoxalin-2-yl)propan-1-one
• 别名: 3-{3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-pyrrolidinyl]-3-oxopropyl}-2-quinoxalinol

理论计算性质

JChem

• Acid pKa: 11.039275
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6925437
• LogD (pH = 7.4): 1.6951938
• Log P: 1.6953273
• 摩尔折射率: 112.1454 cm^3
• 极化性: 39.95567 Å^3
• 极化表面积: 84.14 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: 5
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.08
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4