N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-2,8-dimethylquinoline-4-carboxamide

• ChemBase编号: 347453
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(n(ncc1)C)C(NC(=O)c1c2c(nc(c1)C)c(ccc2)C)COC
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)c1cc(C)nc2c1cccc2C
• InChI: InChI=1S/C19H22N4O2/c1-12-6-5-7-14-15(10-13(2)21-18(12)14)19(24)22-16(11-25-4)17-8-9-20-23(17)3/h5-10,16H,11H2,1-4H3,(H,22,24)
• InChIKey: LGGUFORDWVFZBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-2,8-dimethylquinoline-4-carboxamide
• IUPAC传统名: N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-2,8-dimethylquinoline-4-carboxamide
• 别名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-2,8-dimethylquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.302756
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.930966
• LogD (pH = 7.4): 1.9350815
• Log P: 1.9351343
• 摩尔折射率: 107.6943 cm^3
• 极化性: 37.682552 Å^3
• 极化表面积: 69.04 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: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.64
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5