4-(difluoromethoxy)-N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}benzamide

• ChemBase编号: 827069
• 分子式: C19H17F2N3O2
• 平均质量: 357.3539864
• 单一同位素质量: 357.12888324
• SMILES: n1(nccc1)c1cc(CN(C(=O)c2ccc(OC(F)F)cc2)C)ccc1
• Canonical SMILES: FC(Oc1ccc(cc1)C(=O)N(Cc1cccc(c1)n1cccn1)C)F
• InChI: InChI=1S/C19H17F2N3O2/c1-23(18(25)15-6-8-17(9-7-15)26-19(20)21)13-14-4-2-5-16(12-14)24-11-3-10-22-24/h2-12,19H,13H2,1H3
• InChIKey: PKVNVJVXLKHWFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(difluoromethoxy)-N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}benzamide
• IUPAC传统名: 4-(difluoromethoxy)-N-methyl-N-{[3-(pyrazol-1-yl)phenyl]methyl}benzamide
• 别名: 4-(difluoromethoxy)-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): 3.8505597
• LogD (pH = 7.4): 3.8506162
• Log P: 3.850617
• 摩尔折射率: 94.3762 cm^3
• 极化性: 35.452003 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 2.81
• LOG S: -4.21
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6