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

• ChemBase编号: 729658
• 分子式: C17H17FN4O2
• 平均质量: 328.3408832
• 单一同位素质量: 328.13355402
• SMILES: n1c(C(=O)N(Cc2n[nH]c(c2)COC)C)ccc2c1c(F)ccc2
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)c1ccc2c(n1)c(F)ccc2)C
• InChI: InChI=1S/C17H17FN4O2/c1-22(9-12-8-13(10-24-2)21-20-12)17(23)15-7-6-11-4-3-5-14(18)16(11)19-15/h3-8H,9-10H2,1-2H3,(H,20,21)
• InChIKey: PFPIVUVVFDIGFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.775912
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8633139
• LogD (pH = 7.4): 1.8633337
• Log P: 1.8633521
• 摩尔折射率: 87.9179 cm^3
• 极化性: 33.907345 Å^3
• 极化表面积: 71.11 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: 0.43
• LOG S: -1.96
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5