2-{4-[4-(3,3-dimethylpyrrolidine-1-carbonyl)-7,8-dimethylquinolin-2-yl]-1H-pyrazol-1-yl}ethan-1-ol

• ChemBase编号: 635991
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: c1(C(=O)N2CC(CC2)(C)C)c2c(nc(c3cn(nc3)CCO)c1)c(c(cc2)C)C
• Canonical SMILES: OCCn1ncc(c1)c1cc(C(=O)N2CCC(C2)(C)C)c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C23H28N4O2/c1-15-5-6-18-19(22(29)26-8-7-23(3,4)14-26)11-20(25-21(18)16(15)2)17-12-24-27(13-17)9-10-28/h5-6,11-13,28H,7-10,14H2,1-4H3
• InChIKey: AMRWITSSTUSFPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(3,3-dimethylpyrrolidine-1-carbonyl)-7,8-dimethylquinolin-2-yl]-1H-pyrazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[4-(3,3-dimethylpyrrolidine-1-carbonyl)-7,8-dimethylquinolin-2-yl]pyrazol-1-yl}ethanol
• 别名: 2-(4-{4-[(3,3-dimethylpyrrolidin-1-yl)carbonyl]-7,8-dimethylquinolin-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): 3.3752265
• LogD (pH = 7.4): 3.375339
• Log P: 3.3753405
• 摩尔折射率: 125.3041 cm^3
• 极化性: 45.63722 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: 3.21
• LOG S: -4.81
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4