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

• ChemBase编号: 509031
• 分子式: C23H22N4O2
• 平均质量: 386.44638
• 单一同位素质量: 386.17427596
• SMILES: c1(n(nc(c1)c1ccccc1)C)C(=O)NCCOc1c2nc(ccc2ccc1)C
• Canonical SMILES: Cc1ccc2c(n1)c(OCCNC(=O)c1cc(nn1C)c1ccccc1)ccc2
• InChI: InChI=1S/C23H22N4O2/c1-16-11-12-18-9-6-10-21(22(18)25-16)29-14-13-24-23(28)20-15-19(26-27(20)2)17-7-4-3-5-8-17/h3-12,15H,13-14H2,1-2H3,(H,24,28)
• InChIKey: PJLRHQRCTQIODQ-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-phenyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-5-phenylpyrazole-3-carboxamide
• 别名: 1-methyl-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-3-phenyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.64822
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3576572
• LogD (pH = 7.4): 3.3615239
• Log P: 3.3615735
• 摩尔折射率: 122.6432 cm^3
• 极化性: 45.065487 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: 2.6
• LOG S: -4.24
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6