2-methoxy-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methylquinoline-4-carboxamide

• ChemBase编号: 419297
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1(C(=O)N(Cc2n[nH]c(c2)COC)C)c2c(nc(c1)OC)cccc2
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)c1cc(OC)nc2c1cccc2)C
• InChI: InChI=1S/C18H20N4O3/c1-22(10-12-8-13(11-24-2)21-20-12)18(23)15-9-17(25-3)19-16-7-5-4-6-14(15)16/h4-9H,10-11H2,1-3H3,(H,20,21)
• InChIKey: YGLCATNDJCFVQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.775921
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7715403
• LogD (pH = 7.4): 1.7715676
• Log P: 1.7715861
• 摩尔折射率: 94.8502 cm^3
• 极化性: 36.751423 Å^3
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.77
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 6