2-[3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 470998
• 分子式: C18H19F2N5O
• 平均质量: 359.3731664
• 单一同位素质量: 359.15576669
• SMILES: n1(nc(cc1C)C(F)F)CC(=O)N(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: O=C(N(Cc1ccc(cc1)n1cccn1)C)Cn1nc(cc1C)C(F)F
• InChI: InChI=1S/C18H19F2N5O/c1-13-10-16(18(19)20)22-25(13)12-17(26)23(2)11-14-4-6-15(7-5-14)24-9-3-8-21-24/h3-10,18H,11-12H2,1-2H3
• InChIKey: FYFWJEXTWLHNEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-methyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}acetamide
• 别名: 2-[3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]-N-methyl-N-[4-(1H-pyrazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0753257
• LogD (pH = 7.4): 2.0753949
• Log P: 2.0753958
• 摩尔折射率: 105.5159 cm^3
• 极化性: 35.41593 Å^3
• 极化表面积: 55.95 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: 1.95
• LOG S: -3.49
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6