1-methyl-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 319289
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCCOc1c2nc(ccc2ccc1)C
• Canonical SMILES: Cc1ccc2c(n1)c(OCCNC(=O)c1cc(nn1C)C(C)C)ccc2
• InChI: InChI=1S/C20H24N4O2/c1-13(2)16-12-17(24(4)23-16)20(25)21-10-11-26-18-7-5-6-15-9-8-14(3)22-19(15)18/h5-9,12-13H,10-11H2,1-4H3,(H,21,25)
• InChIKey: MRLKOCVVCGRISF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.40207
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6994116
• LogD (pH = 7.4): 2.7033398
• Log P: 2.7033901
• 摩尔折射率: 111.6719 cm^3
• 极化性: 39.51641 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.5
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6