N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2,8-dimethylquinoline-4-carboxamide

• ChemBase编号: 715978
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c1(c2c(nc(c1)C)c(ccc2)C)C(=O)NCc1n[nH]c(c1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)c1cc(C)nc2c1cccc2C
• InChI: InChI=1S/C18H20N4O2/c1-11-5-4-6-15-16(7-12(2)20-17(11)15)18(23)19-9-13-8-14(10-24-3)22-21-13/h4-8H,9-10H2,1-3H3,(H,19,23)(H,21,22)
• InChIKey: LDHRKZQLDLXFRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.778691
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7517164
• LogD (pH = 7.4): 1.7558445
• Log P: 1.7559153
• 摩尔折射率: 92.8095 cm^3
• 极化性: 35.91716 Å^3
• 极化表面积: 79.9 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: 2
• Log P: 2.33
• LOG S: -3.56
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5