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

• ChemBase编号: 657279
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: C(=O)(c1c(c(c2cn(nc2)CC)nc2c1cc(cc2)C)C)N(C(C)C)C
• Canonical SMILES: CCn1ncc(c1)c1nc2ccc(cc2c(c1C)C(=O)N(C(C)C)C)C
• InChI: InChI=1S/C21H26N4O/c1-7-25-12-16(11-22-25)20-15(5)19(21(26)24(6)13(2)3)17-10-14(4)8-9-18(17)23-20/h8-13H,7H2,1-6H3
• InChIKey: QURPKQFQGZJQHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethyl-1H-pyrazol-4-yl)-N,3,6-trimethyl-N-(propan-2-yl)quinoline-4-carboxamide
• IUPAC传统名: 2-(1-ethylpyrazol-4-yl)-N-isopropyl-N,3,6-trimethylquinoline-4-carboxamide
• 别名: 2-(1-ethyl-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): 4.0467086
• LogD (pH = 7.4): 4.04686
• Log P: 4.046862
• 摩尔折射率: 116.5171 cm^3
• 极化性: 42.09886 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: 3.35
• LOG S: -4.62
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4