N-cycloheptyl-2-(1-ethyl-1H-pyrazol-4-yl)-N-methylquinoline-4-carboxamide

• ChemBase编号: 607326
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: C(=O)(c1cc(c2cn(nc2)CC)nc2c1cccc2)N(C1CCCCCC1)C
• Canonical SMILES: CCn1ncc(c1)c1nc2ccccc2c(c1)C(=O)N(C1CCCCCC1)C
• InChI: InChI=1S/C23H28N4O/c1-3-27-16-17(15-24-27)22-14-20(19-12-8-9-13-21(19)25-22)23(28)26(2)18-10-6-4-5-7-11-18/h8-9,12-16,18H,3-7,10-11H2,1-2H3
• InChIKey: WURWMHKJTCZOPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cycloheptyl-2-(1-ethyl-1H-pyrazol-4-yl)-N-methylquinoline-4-carboxamide
• IUPAC传统名: N-cycloheptyl-2-(1-ethylpyrazol-4-yl)-N-methylquinoline-4-carboxamide
• 别名: N-cycloheptyl-2-(1-ethyl-1H-pyrazol-4-yl)-N-methylquinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.4904065
• LogD (pH = 7.4): 4.4904747
• Log P: 4.4904757
• 摩尔折射率: 122.8825 cm^3
• 极化性: 45.215797 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.41
• LOG S: -5.71
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4