3-(2-fluorophenyl)-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzamide

• ChemBase编号: 575504
• 分子式: C19H18FN3O
• 平均质量: 323.3641232
• 单一同位素质量: 323.14339043
• SMILES: c1(cn(nc1)C)CN(C(=O)c1cc(c2c(F)cccc2)ccc1)C
• Canonical SMILES: Cn1ncc(c1)CN(C(=O)c1cccc(c1)c1ccccc1F)C
• InChI: InChI=1S/C19H18FN3O/c1-22(12-14-11-21-23(2)13-14)19(24)16-7-5-6-15(10-16)17-8-3-4-9-18(17)20/h3-11,13H,12H2,1-2H3
• InChIKey: AHTXIIIJZXAHBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzamide
• IUPAC传统名: 3-(2-fluorophenyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide
• 别名: 2'-fluoro-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]biphenyl-3-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2134182
• LogD (pH = 7.4): 3.2134976
• Log P: 3.2134988
• 摩尔折射率: 103.7984 cm^3
• 极化性: 35.59937 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: 2.42
• LOG S: -3.62
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4