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

• ChemBase编号: 641563
• 分子式: C17H17FN4O2
• 平均质量: 328.3408832
• 单一同位素质量: 328.13355402
• SMILES: c12c(c(C(=O)NCc3n[nH]c(c3)COC)cc(n1)C)ccc(c2)F
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)c1cc(C)nc2c1ccc(c2)F
• InChI: InChI=1S/C17H17FN4O2/c1-10-5-15(14-4-3-11(18)6-16(14)20-10)17(23)19-8-12-7-13(9-24-2)22-21-12/h3-7H,8-9H2,1-2H3,(H,19,23)(H,21,22)
• InChIKey: MDSWDRSEHXRANF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2-methylquinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2-methylquinoline-4-carboxamide
• 别名: 7-fluoro-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2-methylquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.77854
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3839226
• LogD (pH = 7.4): 1.385162
• Log P: 1.3851959
• 摩尔折射率: 87.9847 cm^3
• 极化性: 33.822556 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: 2.04
• LOG S: -3.34
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5