6-chloro-2-(1-methyl-1H-pyrazol-4-yl)-N-[1-(pyridin-3-yl)propan-2-yl]quinoline-4-carboxamide

• ChemBase编号: 429402
• 分子式: C22H20ClN5O
• 平均质量: 405.8801
• 单一同位素质量: 405.13563797
• SMILES: c1(c2nc3c(c(C(=O)NC(Cc4cnccc4)C)c2)cc(cc3)Cl)cn(nc1)C
• Canonical SMILES: CC(NC(=O)c1cc(nc2c1cc(Cl)cc2)c1cnn(c1)C)Cc1cccnc1
• InChI: InChI=1S/C22H20ClN5O/c1-14(8-15-4-3-7-24-11-15)26-22(29)19-10-21(16-12-25-28(2)13-16)27-20-6-5-17(23)9-18(19)20/h3-7,9-14H,8H2,1-2H3,(H,26,29)
• InChIKey: RLTXFPQYIMFFFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-2-(1-methyl-1H-pyrazol-4-yl)-N-[1-(pyridin-3-yl)propan-2-yl]quinoline-4-carboxamide
• IUPAC传统名: 6-chloro-2-(1-methylpyrazol-4-yl)-N-[1-(pyridin-3-yl)propan-2-yl]quinoline-4-carboxamide
• 别名: 6-chloro-2-(1-methyl-1H-pyrazol-4-yl)-N-(1-methyl-2-pyridin-3-ylethyl)quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.157142
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.391645
• LogD (pH = 7.4): 3.4809337
• Log P: 3.4822342
• 摩尔折射率: 124.0563 cm^3
• 极化性: 45.39706 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.57
• LOG S: -3.9
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5