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

• ChemBase编号: 833451
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(n[nH]c(c1)C1CC1)C(=O)NCCOc1c2nc(ccc2ccc1)C
• Canonical SMILES: Cc1ccc2c(n1)c(OCCNC(=O)c1n[nH]c(c1)C1CC1)ccc2
• InChI: InChI=1S/C19H20N4O2/c1-12-5-6-14-3-2-4-17(18(14)21-12)25-10-9-20-19(24)16-11-15(22-23-16)13-7-8-13/h2-6,11,13H,7-10H2,1H3,(H,20,24)(H,22,23)
• InChIKey: KDINRKGCFSTKAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.37833
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2900398
• LogD (pH = 7.4): 2.289523
• Log P: 2.2940016
• 摩尔折射率: 94.7566 cm^3
• 极化性: 37.0278 Å^3
• 极化表面积: 79.9 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: 2
• Log P: 1.56
• LOG S: -2.98
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6