N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 449827
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: n1n(c(c(c1C)CCC(=O)NCCOc1c2nc(ccc2ccc1)C)C)C
• Canonical SMILES: O=C(CCc1c(C)nn(c1C)C)NCCOc1cccc2c1nc(C)cc2
• InChI: InChI=1S/C21H26N4O2/c1-14-8-9-17-6-5-7-19(21(17)23-14)27-13-12-22-20(26)11-10-18-15(2)24-25(4)16(18)3/h5-9H,10-13H2,1-4H3,(H,22,26)
• InChIKey: ZFZPFMMTWCYPCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.545538
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.15774
• LogD (pH = 7.4): 2.164081
• Log P: 2.1641622
• 摩尔折射率: 116.3951 cm^3
• 极化性: 41.491066 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7
• 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: -3.6
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7