N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2,6-dimethylquinoline-4-carboxamide

• ChemBase编号: 364017
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: n1n(c(c(c1C)CCNC(=O)c1c2c(nc(c1)C)ccc(c2)C)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)c1cc(C)nc2c1cc(C)cc2)C
• InChI: InChI=1S/C21H26N4O/c1-6-25-16(5)17(15(4)24-25)9-10-22-21(26)19-12-14(3)23-20-8-7-13(2)11-18(19)20/h7-8,11-12H,6,9-10H2,1-5H3,(H,22,26)
• InChIKey: NGKSXUNVUYFIBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2,6-dimethylquinoline-4-carboxamide
• IUPAC传统名: N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-2,6-dimethylquinoline-4-carboxamide
• 别名: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2,6-dimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.22009
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9707396
• LogD (pH = 7.4): 2.9786408
• Log P: 2.9787421
• 摩尔折射率: 116.3479 cm^3
• 极化性: 40.530487 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.29
• LOG S: -4.57
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5