8-chloro-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]quinoline-2-carboxamide

• ChemBase编号: 322012
• 分子式: C18H19ClN4O
• 平均质量: 342.82266
• 单一同位素质量: 342.12473893
• SMILES: n1(nc(cc1C)C)C(CNC(=O)c1nc2c(Cl)cccc2cc1)C
• Canonical SMILES: Cc1nn(c(c1)C)C(CNC(=O)c1ccc2c(n1)c(Cl)ccc2)C
• InChI: InChI=1S/C18H19ClN4O/c1-11-9-12(2)23(22-11)13(3)10-20-18(24)16-8-7-14-5-4-6-15(19)17(14)21-16/h4-9,13H,10H2,1-3H3,(H,20,24)
• InChIKey: XHNAJMYRNSOFHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]quinoline-2-carboxamide
• IUPAC传统名: 8-chloro-N-[2-(3,5-dimethylpyrazol-1-yl)propyl]quinoline-2-carboxamide
• 别名: 8-chloro-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]quinoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.942874
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1694102
• LogD (pH = 7.4): 3.172164
• Log P: 3.1721992
• 摩尔折射率: 105.5396 cm^3
• 极化性: 37.117676 Å^3
• 极化表面积: 59.81 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: 2.91
• LOG S: -4.18
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4