(2-{4-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}-8-methylquinolin-3-yl)methanol

• ChemBase编号: 733064
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(nc2c(cc1CO)cccc2C)N1CCN(Cc2cn(nc2)CC)CC1
• Canonical SMILES: CCn1ncc(c1)CN1CCN(CC1)c1nc2c(C)cccc2cc1CO
• InChI: InChI=1S/C21H27N5O/c1-3-26-14-17(12-22-26)13-24-7-9-25(10-8-24)21-19(15-27)11-18-6-4-5-16(2)20(18)23-21/h4-6,11-12,14,27H,3,7-10,13,15H2,1-2H3
• InChIKey: KNGFRYLUWBYAHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{4-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}-8-methylquinolin-3-yl)methanol
• IUPAC传统名: (2-{4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl}-8-methylquinolin-3-yl)methanol
• 别名: (2-{4-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}-8-methylquinolin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 14.684781
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3724263
• LogD (pH = 7.4): 2.7821841
• Log P: 2.9357343
• 摩尔折射率: 120.8932 cm^3
• 极化性: 42.320103 Å^3
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.35
• LOG S: -1.16
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 5