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

• ChemBase编号: 836541
• 分子式: C19H15FN4O
• 平均质量: 334.3470032
• 单一同位素质量: 334.12298934
• SMILES: C(=O)(c1cc(C#N)cc(c1)F)N(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: N#Cc1cc(F)cc(c1)C(=O)N(Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C19H15FN4O/c1-23(19(25)16-9-15(12-21)10-17(20)11-16)13-14-3-5-18(6-4-14)24-8-2-7-22-24/h2-11H,13H2,1H3
• InChIKey: ULUYQVKWJOBWGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0802708
• LogD (pH = 7.4): 3.0803273
• Log P: 3.080328
• 摩尔折射率: 93.8421 cm^3
• 极化性: 34.99399 Å^3
• 极化表面积: 61.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.74
• LOG S: -3.39
• 极化表面积: 61.92 Å^2
• 可自由旋转的化学键: 4