4-[3-(1H-imidazol-1-yl)pyrrolidine-1-carbonyl]-7,8-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)quinoline

• ChemBase编号: 563928
• 分子式: C23H24N6O
• 平均质量: 400.47626
• 单一同位素质量: 400.20115942
• SMILES: c1(C(=O)N2CC(n3cncc3)CC2)c2c(nc(c3cn(nc3)C)c1)c(c(cc2)C)C
• Canonical SMILES: Cn1ncc(c1)c1cc(C(=O)N2CCC(C2)n2cncc2)c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C23H24N6O/c1-15-4-5-19-20(23(30)28-8-6-18(13-28)29-9-7-24-14-29)10-21(26-22(19)16(15)2)17-11-25-27(3)12-17/h4-5,7,9-12,14,18H,6,8,13H2,1-3H3
• InChIKey: CTHQEAPYHGMICY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1H-imidazol-1-yl)pyrrolidine-1-carbonyl]-7,8-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)quinoline
• IUPAC传统名: 4-[3-(imidazol-1-yl)pyrrolidine-1-carbonyl]-7,8-dimethyl-2-(1-methylpyrazol-4-yl)quinoline
• 别名: 4-{[3-(1H-imidazol-1-yl)pyrrolidin-1-yl]carbonyl}-7,8-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2434905
• LogD (pH = 7.4): 2.7082052
• Log P: 2.7718003
• 摩尔折射率: 127.1082 cm^3
• 极化性: 45.89765 Å^3
• 极化表面积: 68.84 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: 4
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.93
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 3