2,3-difluoro-6-methoxy-N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}benzamide

• ChemBase编号: 398582
• 分子式: C19H17F2N3O2
• 平均质量: 357.3539864
• 单一同位素质量: 357.12888324
• SMILES: c1(C(=O)N(Cc2cc(n3nccc3)ccc2)C)c(c(ccc1OC)F)F
• Canonical SMILES: COc1ccc(c(c1C(=O)N(Cc1cccc(c1)n1cccn1)C)F)F
• InChI: InChI=1S/C19H17F2N3O2/c1-23(19(25)17-16(26-2)8-7-15(20)18(17)21)12-13-5-3-6-14(11-13)24-10-4-9-22-24/h3-11H,12H2,1-2H3
• InChIKey: KSGPHNVXPHTWEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-difluoro-6-methoxy-N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}benzamide
• IUPAC传统名: 2,3-difluoro-6-methoxy-N-methyl-N-{[3-(pyrazol-1-yl)phenyl]methyl}benzamide
• 别名: 2,3-difluoro-6-methoxy-N-methyl-N-[3-(1H-pyrazol-1-yl)benzyl]benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2092054
• LogD (pH = 7.4): 3.2092617
• Log P: 3.2092624
• 摩尔折射率: 94.8001 cm^3
• 极化性: 35.38865 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 2.3
• LOG S: -3.77
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5