N-[(2,3-difluoro-4-methoxyphenyl)methyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase编号: 368942
• 分子式: C19H17F2N3O2
• 平均质量: 357.3539864
• 单一同位素质量: 357.12888324
• SMILES: c1(c(c(CNC(=O)c2cc(Cn3nccc3)ccc2)ccc1OC)F)F
• Canonical SMILES: COc1ccc(c(c1F)F)CNC(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C19H17F2N3O2/c1-26-16-7-6-15(17(20)18(16)21)11-22-19(25)14-5-2-4-13(10-14)12-24-9-3-8-23-24/h2-10H,11-12H2,1H3,(H,22,25)
• InChIKey: JNSKNURCACSBNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-difluoro-4-methoxyphenyl)methyl]-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC传统名: N-[(2,3-difluoro-4-methoxyphenyl)methyl]-3-(pyrazol-1-ylmethyl)benzamide
• 别名: N-(2,3-difluoro-4-methoxybenzyl)-3-(1H-pyrazol-1-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.788555
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0519776
• LogD (pH = 7.4): 3.0520995
• Log P: 3.0521011
• 摩尔折射率: 105.0577 cm^3
• 极化性: 34.662666 Å^3
• 极化表面积: 56.15 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: 2.44
• LOG S: -3.89
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6