6-ethyl-2-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]quinoline-4-carboxamide

• ChemBase编号: 619772
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: c1(c2c(nc(c1)C)ccc(c2)CC)C(=O)NCc1n[nH]c(c1)C
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)NCc1n[nH]c(c1)C
• InChI: InChI=1S/C18H20N4O/c1-4-13-5-6-17-15(9-13)16(8-11(2)20-17)18(23)19-10-14-7-12(3)21-22-14/h5-9H,4,10H2,1-3H3,(H,19,23)(H,21,22)
• InChIKey: WZZFWSFPUBJUSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2
• Log P: 3.05
• LOG S: -4.05
• 极化表面积: 70.67 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.371285
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5987425
• LogD (pH = 7.4): 2.6041973
• Log P: 2.6042674
• 摩尔折射率: 91.1156 cm^3
• 极化性: 35.158962 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4