N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-8-fluoroquinoline-2-carboxamide

• ChemBase编号: 494578
• 分子式: C19H21FN4O
• 平均质量: 340.3946432
• 单一同位素质量: 340.16993953
• SMILES: n1(nc(c(c1C)CC)C)CCNC(=O)c1nc2c(F)cccc2cc1
• Canonical SMILES: CCc1c(C)nn(c1C)CCNC(=O)c1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C19H21FN4O/c1-4-15-12(2)23-24(13(15)3)11-10-21-19(25)17-9-8-14-6-5-7-16(20)18(14)22-17/h5-9H,4,10-11H2,1-3H3,(H,21,25)
• InChIKey: RAWHYRIGDZEBCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-8-fluoroquinoline-2-carboxamide
• IUPAC传统名: N-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]-8-fluoroquinoline-2-carboxamide
• 别名: N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-8-fluoroquinoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.00432
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.249738
• LogD (pH = 7.4): 3.2522395
• Log P: 3.2522717
• 摩尔折射率: 106.1746 cm^3
• 极化性: 36.6504 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 3.65
• LOG S: -4.8
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5