4-(3,3-dimethylpyrrolidine-1-carbonyl)-2-(1-ethyl-1H-pyrazol-4-yl)-7-methylquinoline

• ChemBase编号: 316205
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(C(=O)N2CC(CC2)(C)C)c2c(nc(c3cn(nc3)CC)c1)cc(cc2)C
• Canonical SMILES: CCn1ncc(c1)c1nc2cc(C)ccc2c(c1)C(=O)N1CCC(C1)(C)C
• InChI: InChI=1S/C22H26N4O/c1-5-26-13-16(12-23-26)19-11-18(17-7-6-15(2)10-20(17)24-19)21(27)25-9-8-22(3,4)14-25/h6-7,10-13H,5,8-9,14H2,1-4H3
• InChIKey: MGCGVLNJGZCJKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,3-dimethylpyrrolidine-1-carbonyl)-2-(1-ethyl-1H-pyrazol-4-yl)-7-methylquinoline
• IUPAC传统名: 4-(3,3-dimethylpyrrolidine-1-carbonyl)-2-(1-ethylpyrazol-4-yl)-7-methylquinoline
• 别名: 4-[(3,3-dimethyl-1-pyrrolidinyl)carbonyl]-2-(1-ethyl-1H-pyrazol-4-yl)-7-methylquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9087105
• LogD (pH = 7.4): 3.9088275
• Log P: 3.9088292
• 摩尔折射率: 118.7192 cm^3
• 极化性: 43.287014 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.99
• LOG S: -5.25
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3