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

• ChemBase编号: 428268
• 分子式: C19H18F3N5O
• 平均质量: 389.3743296
• 单一同位素质量: 389.14634488
• SMILES: c1(cc(nn1C)C1CC1)NC(=O)Cn1nc(cc1)c1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(Nc1cc(nn1C)C1CC1)Cn1ccc(n1)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H18F3N5O/c1-26-17(10-16(24-26)12-6-7-12)23-18(28)11-27-9-8-15(25-27)13-4-2-3-5-14(13)19(20,21)22/h2-5,8-10,12H,6-7,11H2,1H3,(H,23,28)
• InChIKey: LLCAHOICWUNQTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.056101
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6522083
• LogD (pH = 7.4): 3.6526265
• Log P: 3.6526327
• 摩尔折射率: 120.2086 cm^3
• 极化性: 36.87833 Å^3
• 极化表面积: 64.74 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: 1
• Log P: 3.51
• LOG S: -5.04
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5