3-cyano-5-fluoro-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methylbenzamide

• ChemBase编号: 562502
• 分子式: C20H17FN4O2
• 平均质量: 364.3729832
• 单一同位素质量: 364.13355402
• SMILES: n1(ncc(c1)CN(C(=O)c1cc(C#N)cc(c1)F)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)c1cc(F)cc(c1)C#N)C
• InChI: InChI=1S/C20H17FN4O2/c1-24(20(26)16-6-14(10-22)7-17(21)8-16)12-15-11-23-25(13-15)18-4-3-5-19(9-18)27-2/h3-9,11,13H,12H2,1-2H3
• InChIKey: VDXUGHJELSEZMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyano-5-fluoro-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methylbenzamide
• IUPAC传统名: 3-cyano-5-fluoro-N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-N-methylbenzamide
• 别名: 3-cyano-5-fluoro-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methylbenzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9226253
• LogD (pH = 7.4): 2.9226563
• Log P: 2.9226568
• 摩尔折射率: 100.3053 cm^3
• 极化性: 37.526386 Å^3
• 极化表面积: 71.15 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: 0
• Log P: 1.36
• LOG S: -3.28
• 极化表面积: 71.15 Å^2
• 可自由旋转的化学键: 5