2-(1-tert-butyl-1H-pyrazol-4-yl)-N,3,6-trimethyl-N-(propan-2-yl)quinoline-4-carboxamide

• ChemBase编号: 392971
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: C(=O)(c1c(c(c2cn(nc2)C(C)(C)C)nc2c1cc(cc2)C)C)N(C(C)C)C
• Canonical SMILES: Cc1ccc2c(c1)c(C(=O)N(C(C)C)C)c(c(n2)c1cnn(c1)C(C)(C)C)C
• InChI: InChI=1S/C23H30N4O/c1-14(2)26(8)22(28)20-16(4)21(17-12-24-27(13-17)23(5,6)7)25-19-10-9-15(3)11-18(19)20/h9-14H,1-8H3
• InChIKey: PBTLMRZNLKKHKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-tert-butyl-1H-pyrazol-4-yl)-N,3,6-trimethyl-N-(propan-2-yl)quinoline-4-carboxamide
• IUPAC传统名: 2-(1-tert-butylpyrazol-4-yl)-N-isopropyl-N,3,6-trimethylquinoline-4-carboxamide
• 别名: 2-(1-tert-butyl-1H-pyrazol-4-yl)-N-isopropyl-N,3,6-trimethylquinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.7438655
• LogD (pH = 7.4): 4.7440124
• Log P: 4.7440143
• 摩尔折射率: 125.5741 cm^3
• 极化性: 45.79189 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: 4.06
• LOG S: -5.43
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4