2-(1-butyl-1H-pyrazol-4-yl)-N-methyl-N-(propan-2-yl)quinoline-4-carboxamide

• ChemBase编号: 499037
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: C(=O)(c1cc(c2cn(nc2)CCCC)nc2c1cccc2)N(C(C)C)C
• Canonical SMILES: CCCCn1ncc(c1)c1nc2ccccc2c(c1)C(=O)N(C(C)C)C
• InChI: InChI=1S/C21H26N4O/c1-5-6-11-25-14-16(13-22-25)20-12-18(21(26)24(4)15(2)3)17-9-7-8-10-19(17)23-20/h7-10,12-15H,5-6,11H2,1-4H3
• InChIKey: VPFYMLVDTRXDFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-butyl-1H-pyrazol-4-yl)-N-methyl-N-(propan-2-yl)quinoline-4-carboxamide
• IUPAC传统名: 2-(1-butylpyrazol-4-yl)-N-isopropyl-N-methylquinoline-4-carboxamide
• 别名: 2-(1-butyl-1H-pyrazol-4-yl)-N-isopropyl-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): 3.9870415
• LogD (pH = 7.4): 3.9871097
• Log P: 3.9871106
• 摩尔折射率: 115.5597 cm^3
• 极化性: 42.26356 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.71
• LOG S: -4.92
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6