N-[(2,6-difluoro-3-methoxyphenyl)methyl]-4-(1H-pyrazol-3-yl)benzamide

• ChemBase编号: 832740
• 分子式: C18H15F2N3O2
• 平均质量: 343.3274064
• 单一同位素质量: 343.11323318
• SMILES: c1(c(c(ccc1F)OC)F)CNC(=O)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: COc1ccc(c(c1F)CNC(=O)c1ccc(cc1)c1cc[nH]n1)F
• InChI: InChI=1S/C18H15F2N3O2/c1-25-16-7-6-14(19)13(17(16)20)10-21-18(24)12-4-2-11(3-5-12)15-8-9-22-23-15/h2-9H,10H2,1H3,(H,21,24)(H,22,23)
• InChIKey: OILOBAOCZIPUQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,6-difluoro-3-methoxyphenyl)methyl]-4-(1H-pyrazol-3-yl)benzamide
• IUPAC传统名: N-[(2,6-difluoro-3-methoxyphenyl)methyl]-4-(1H-pyrazol-3-yl)benzamide
• 别名: N-(2,6-difluoro-3-methoxybenzyl)-4-(1H-pyrazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.2197895
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2368786
• LogD (pH = 7.4): 3.2370257
• Log P: 3.2370276
• 摩尔折射率: 89.9933 cm^3
• 极化性: 34.20773 Å^3
• 极化表面积: 67.01 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: 3
• 质子供体: 2
• Log P: 2.92
• LOG S: -4.2
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5