2-{4-[7,8-dimethyl-4-(2-methylpyrrolidine-1-carbonyl)quinolin-2-yl]-1H-pyrazol-1-yl}ethan-1-ol

• ChemBase编号: 473038
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: C(=O)(c1c2c(nc(c3cn(nc3)CCO)c1)c(c(cc2)C)C)N1C(CCC1)C
• Canonical SMILES: OCCn1ncc(c1)c1cc(C(=O)N2CCCC2C)c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C22H26N4O2/c1-14-6-7-18-19(22(28)26-8-4-5-15(26)2)11-20(24-21(18)16(14)3)17-12-23-25(13-17)9-10-27/h6-7,11-13,15,27H,4-5,8-10H2,1-3H3
• InChIKey: AIDKAIFUKRDLGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[7,8-dimethyl-4-(2-methylpyrrolidine-1-carbonyl)quinolin-2-yl]-1H-pyrazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[7,8-dimethyl-4-(2-methylpyrrolidine-1-carbonyl)quinolin-2-yl]pyrazol-1-yl}ethanol
• 别名: 2-(4-{7,8-dimethyl-4-[(2-methylpyrrolidin-1-yl)carbonyl]quinolin-2-yl}-1H-pyrazol-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.39595
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.048829
• LogD (pH = 7.4): 3.0489404
• Log P: 3.0489419
• 摩尔折射率: 120.8532 cm^3
• 极化性: 43.791874 Å^3
• 极化表面积: 71.25 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: 2.69
• LOG S: -4.26
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4