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

• ChemBase编号: 378067
• 分子式: C19H18FN3O
• 平均质量: 323.3641232
• 单一同位素质量: 323.14339043
• SMILES: C(=O)(N(Cc1cc(n2nccc2)ccc1)C)c1cc(c(cc1)C)F
• Canonical SMILES: CN(C(=O)c1ccc(c(c1)F)C)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C19H18FN3O/c1-14-7-8-16(12-18(14)20)19(24)22(2)13-15-5-3-6-17(11-15)23-10-4-9-21-23/h3-12H,13H2,1-2H3
• InChIKey: TUMFANKETBWMSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.737596
• LogD (pH = 7.4): 3.7376525
• Log P: 3.7376533
• 摩尔折射率: 93.1617 cm^3
• 极化性: 34.92369 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 2.82
• LOG S: -3.97
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4