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

• ChemBase编号: 488295
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(n(ncc1)C(C)C)C(=O)NCCOc1c2nc(ccc2ccc1)C
• Canonical SMILES: Cc1ccc2c(n1)c(OCCNC(=O)c1ccnn1C(C)C)ccc2
• InChI: InChI=1S/C19H22N4O2/c1-13(2)23-16(9-10-21-23)19(24)20-11-12-25-17-6-4-5-15-8-7-14(3)22-18(15)17/h4-10,13H,11-12H2,1-3H3,(H,20,24)
• InChIKey: HPEBBISQICMUBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.379948
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0979652
• LogD (pH = 7.4): 2.1018312
• Log P: 2.1018808
• 摩尔折射率: 107.0464 cm^3
• 极化性: 37.75466 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: 1.57
• LOG S: -3.01
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6