4-chloro-1,5-dimethyl-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 585804
• 分子式: C18H19ClN4O2
• 平均质量: 358.82206
• 单一同位素质量: 358.11965355
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)NCCOc1c2nc(ccc2ccc1)C
• Canonical SMILES: Cc1ccc2c(n1)c(OCCNC(=O)c1nn(c(c1Cl)C)C)ccc2
• InChI: InChI=1S/C18H19ClN4O2/c1-11-7-8-13-5-4-6-14(16(13)21-11)25-10-9-20-18(24)17-15(19)12(2)23(3)22-17/h4-8H,9-10H2,1-3H3,(H,20,24)
• InChIKey: UVZATVVWKQOTMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-1,5-dimethyl-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-1H-pyrazole-3-carboxamide
• IUPAC传统名: 4-chloro-1,5-dimethyl-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}pyrazole-3-carboxamide
• 别名: 4-chloro-1,5-dimethyl-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.461173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.59405
• LogD (pH = 7.4): 2.59787
• Log P: 2.597953
• 摩尔折射率: 107.584 cm^3
• 极化性: 37.749447 Å^3
• 极化表面积: 69.04 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: 1.68
• LOG S: -3.25
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5