7-fluoro-N-methyl-2-(1-methyl-1H-pyrazol-4-yl)-N-[(3-methylpyridin-2-yl)methyl]quinoline-4-carboxamide

• ChemBase编号: 711382
• 分子式: C22H20FN5O
• 平均质量: 389.4255032
• 单一同位素质量: 389.16518851
• SMILES: c1(C(=O)N(Cc2ncccc2C)C)c2c(nc(c3cn(nc3)C)c1)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N(Cc1ncccc1C)C)c1cnn(c1)C
• InChI: InChI=1S/C22H20FN5O/c1-14-5-4-8-24-21(14)13-27(2)22(29)18-10-19(15-11-25-28(3)12-15)26-20-9-16(23)6-7-17(18)20/h4-12H,13H2,1-3H3
• InChIKey: RYOCQTYLBQUOFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-N-methyl-2-(1-methyl-1H-pyrazol-4-yl)-N-[(3-methylpyridin-2-yl)methyl]quinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-N-methyl-2-(1-methylpyrazol-4-yl)-N-[(3-methylpyridin-2-yl)methyl]quinoline-4-carboxamide
• 别名: 7-fluoro-N-methyl-2-(1-methyl-1H-pyrazol-4-yl)-N-[(3-methylpyridin-2-yl)methyl]quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.077133
• LogD (pH = 7.4): 3.1334534
• Log P: 3.1342247
• 摩尔折射率: 119.7098 cm^3
• 极化性: 43.097237 Å^3
• 极化表面积: 63.91 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: 0
• Log P: 2.59
• LOG S: -2.95
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4