2-chloro-6-fluoro-N-{3-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}benzamide

• ChemBase编号: 695478
• 分子式: C19H17ClFN3O
• 平均质量: 357.8091832
• 单一同位素质量: 357.10441808
• SMILES: c1(n(nc(c1)C)Cc1cc(ccc1)C)NC(=O)c1c(Cl)cccc1F
• Canonical SMILES: Cc1cccc(c1)Cn1nc(cc1NC(=O)c1c(F)cccc1Cl)C
• InChI: InChI=1S/C19H17ClFN3O/c1-12-5-3-6-14(9-12)11-24-17(10-13(2)23-24)22-19(25)18-15(20)7-4-8-16(18)21/h3-10H,11H2,1-2H3,(H,22,25)
• InChIKey: RGCSYZFXQFTHCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-6-fluoro-N-{3-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}benzamide
• IUPAC传统名: 2-chloro-6-fluoro-N-{5-methyl-2-[(3-methylphenyl)methyl]pyrazol-3-yl}benzamide
• 别名: 2-chloro-6-fluoro-N-[3-methyl-1-(3-methylbenzyl)-1H-pyrazol-5-yl]benzamide

理论计算性质

JChem

• Acid pKa: 11.701544
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.6977463
• LogD (pH = 7.4): 4.6982656
• Log P: 4.698293
• 摩尔折射率: 109.0147 cm^3
• 极化性: 36.193523 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.68
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4