2-(2-fluorophenyl)-N-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}acetamide

• ChemBase编号: 512534
• 分子式: C19H18FN3O
• 平均质量: 323.3641232
• 单一同位素质量: 323.14339043
• SMILES: n1(nccc1)Cc1c(CNC(=O)Cc2c(F)cccc2)cccc1
• Canonical SMILES: O=C(Cc1ccccc1F)NCc1ccccc1Cn1cccn1
• InChI: InChI=1S/C19H18FN3O/c20-18-9-4-3-6-15(18)12-19(24)21-13-16-7-1-2-8-17(16)14-23-11-5-10-22-23/h1-11H,12-14H2,(H,21,24)
• InChIKey: HNXNZRDWSWMTBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-fluorophenyl)-N-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(2-fluorophenyl)-N-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}acetamide
• 别名: 2-(2-fluorophenyl)-N-[2-(1H-pyrazol-1-ylmethyl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.313082
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0471127
• LogD (pH = 7.4): 3.0472343
• Log P: 3.0472357
• 摩尔折射率: 102.4295 cm^3
• 极化性: 34.462296 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.69
• LOG S: -4.48
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6