6-fluoro-N,N-dimethyl-2-[1-(2-methylpyridin-4-yl)-1H-pyrazol-4-yl]quinoline-4-carboxamide

• ChemBase编号: 585074
• 分子式: C21H18FN5O
• 平均质量: 375.3989232
• 单一同位素质量: 375.14953844
• SMILES: c1(cn(nc1)c1cc(ncc1)C)c1nc2c(c(C(=O)N(C)C)c1)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)c(cc(n2)c1cnn(c1)c1ccnc(c1)C)C(=O)N(C)C
• InChI: InChI=1S/C21H18FN5O/c1-13-8-16(6-7-23-13)27-12-14(11-24-27)20-10-18(21(28)26(2)3)17-9-15(22)4-5-19(17)25-20/h4-12H,1-3H3
• InChIKey: SQAAPSAERCYOIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-N,N-dimethyl-2-[1-(2-methylpyridin-4-yl)-1H-pyrazol-4-yl]quinoline-4-carboxamide
• IUPAC传统名: 6-fluoro-N,N-dimethyl-2-[1-(2-methylpyridin-4-yl)pyrazol-4-yl]quinoline-4-carboxamide
• 别名: 6-fluoro-N,N-dimethyl-2-[1-(2-methylpyridin-4-yl)-1H-pyrazol-4-yl]quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1725786
• LogD (pH = 7.4): 1.7793708
• Log P: 2.6041868
• 摩尔折射率: 104.628 cm^3
• 极化性: 42.02019 Å^3
• 极化表面积: 63.91 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: 3.04
• LOG S: -4.53
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3