N-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-4-(1H-pyrazol-3-yl)benzamide

• ChemBase编号: 681046
• 分子式: C19H17ClFN3O
• 平均质量: 357.8091832
• 单一同位素质量: 357.10441808
• SMILES: c1(CN(C(=O)c2ccc(c3n[nH]cc3)cc2)CC)c(F)cccc1Cl
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)c1cc[nH]n1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C19H17ClFN3O/c1-2-24(12-15-16(20)4-3-5-17(15)21)19(25)14-8-6-13(7-9-14)18-10-11-22-23-18/h3-11H,2,12H2,1H3,(H,22,23)
• InChIKey: NEJYEKYBOKBPNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-4-(1H-pyrazol-3-yl)benzamide
• IUPAC传统名: N-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-4-(1H-pyrazol-3-yl)benzamide
• 别名: N-(2-chloro-6-fluorobenzyl)-N-ethyl-4-(1H-pyrazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.759102
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.436377
• LogD (pH = 7.4): 4.436524
• Log P: 4.436526
• 摩尔折射率: 97.7638 cm^3
• 极化性: 37.55355 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.23
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5