3-(difluoromethoxy)-N-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]benzamide

• ChemBase编号: 475103
• 分子式: C18H23F2N3O2
• 平均质量: 351.3909264
• 单一同位素质量: 351.17583343
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1cc(OC(F)F)ccc1)C(C)C
• Canonical SMILES: FC(Oc1cccc(c1)C(=O)N(C(C)C)Cc1c(C)nn(c1C)C)F
• InChI: InChI=1S/C18H23F2N3O2/c1-11(2)23(10-16-12(3)21-22(5)13(16)4)17(24)14-7-6-8-15(9-14)25-18(19)20/h6-9,11,18H,10H2,1-5H3
• InChIKey: BOXRBIKGQFFJET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(difluoromethoxy)-N-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]benzamide
• IUPAC传统名: 3-(difluoromethoxy)-N-isopropyl-N-[(trimethylpyrazol-4-yl)methyl]benzamide
• 别名: 3-(difluoromethoxy)-N-isopropyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2949016
• LogD (pH = 7.4): 3.2969468
• Log P: 3.2969728
• 摩尔折射率: 103.8265 cm^3
• 极化性: 34.214836 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: 2.85
• LOG S: -4.2
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5