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

• ChemBase编号: 473751
• 分子式: C21H24FN5O
• 平均质量: 381.4465632
• 单一同位素质量: 381.19648863
• SMILES: c1(cn(nc1)C1CCN(CC1)C)c1nc2c(c(C(=O)N(C)C)c1)ccc(c2)F
• Canonical SMILES: CN1CCC(CC1)n1ncc(c1)c1nc2cc(F)ccc2c(c1)C(=O)N(C)C
• InChI: InChI=1S/C21H24FN5O/c1-25(2)21(28)18-11-19(24-20-10-15(22)4-5-17(18)20)14-12-23-27(13-14)16-6-8-26(3)9-7-16/h4-5,10-13,16H,6-9H2,1-3H3
• InChIKey: LHXHFOAFPOLUMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-N,N-dimethyl-2-[1-(1-methylpiperidin-4-yl)-1H-pyrazol-4-yl]quinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-N,N-dimethyl-2-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]quinoline-4-carboxamide
• 别名: 7-fluoro-N,N-dimethyl-2-[1-(1-methyl-4-piperidinyl)-1H-pyrazol-4-yl]-4-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1566107
• LogD (pH = 7.4): 0.42235613
• Log P: 2.0593367
• 摩尔折射率: 118.1862 cm^3
• 极化性: 42.64442 Å^3
• 极化表面积: 54.26 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: 1.51
• LOG S: -3.27
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3