N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase编号: 409395
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(c(=O)n(c2c(c1)CCCC2)C)C(=O)NCC(n1nc(cc1C)C)C
• Canonical SMILES: Cc1nn(c(c1)C)C(CNC(=O)c1cc2CCCCc2n(c1=O)C)C
• InChI: InChI=1S/C19H26N4O2/c1-12-9-13(2)23(21-12)14(3)11-20-18(24)16-10-15-7-5-6-8-17(15)22(4)19(16)25/h9-10,14H,5-8,11H2,1-4H3,(H,20,24)
• InChIKey: JLQLFSOOHQGUGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)propyl]-1-methyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.230618
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.167612
• LogD (pH = 7.4): 1.1703658
• Log P: 1.1704011
• 摩尔折射率: 110.3115 cm^3
• 极化性: 36.925434 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 1.73
• LOG S: -3.17
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 4