7-chloro-N-methyl-N-(2-methylpropyl)-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide

• ChemBase编号: 642553
• 分子式: C18H19ClN4O
• 平均质量: 342.82266
• 单一同位素质量: 342.12473893
• SMILES: c1(C(=O)N(CC(C)C)C)c2c(nc(c3c[nH]nc3)c1)cc(cc2)Cl
• Canonical SMILES: CC(CN(C(=O)c1cc(nc2c1ccc(c2)Cl)c1c[nH]nc1)C)C
• InChI: InChI=1S/C18H19ClN4O/c1-11(2)10-23(3)18(24)15-7-16(12-8-20-21-9-12)22-17-6-13(19)4-5-14(15)17/h4-9,11H,10H2,1-3H3,(H,20,21)
• InChIKey: HEZPZJYZXHOBKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-N-methyl-N-(2-methylpropyl)-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide
• IUPAC传统名: 7-chloro-N-methyl-N-(2-methylpropyl)-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide
• 别名: 7-chloro-N-isobutyl-N-methyl-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.234425
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6144445
• LogD (pH = 7.4): 3.6144934
• Log P: 3.6145005
• 摩尔折射率: 95.8517 cm^3
• 极化性: 38.627823 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 3.45
• LOG S: -4.64
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4