4-(3,3-dimethylpyrrolidine-1-carbonyl)-6-ethyl-2-(1-ethyl-1H-pyrazol-4-yl)quinoline

• ChemBase编号: 400028
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c1(C(=O)N2CC(CC2)(C)C)c2c(nc(c3cn(nc3)CC)c1)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)c1cnn(c1)CC)C(=O)N1CCC(C1)(C)C
• InChI: InChI=1S/C23H28N4O/c1-5-16-7-8-20-18(11-16)19(22(28)26-10-9-23(3,4)15-26)12-21(25-20)17-13-24-27(6-2)14-17/h7-8,11-14H,5-6,9-10,15H2,1-4H3
• InChIKey: ULDQVZLSPTWCOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,3-dimethylpyrrolidine-1-carbonyl)-6-ethyl-2-(1-ethyl-1H-pyrazol-4-yl)quinoline
• IUPAC传统名: 4-(3,3-dimethylpyrrolidine-1-carbonyl)-6-ethyl-2-(1-ethylpyrazol-4-yl)quinoline
• 别名: 4-[(3,3-dimethylpyrrolidin-1-yl)carbonyl]-6-ethyl-2-(1-ethyl-1H-pyrazol-4-yl)quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.3533196
• LogD (pH = 7.4): 4.353397
• Log P: 4.353398
• 摩尔折射率: 123.3202 cm^3
• 极化性: 45.132652 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 4.51
• LOG S: -5.8
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4