N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-2-{4-[6-(trifluoromethyl)pyridin-2-yl]-1H-pyrazol-1-yl}acetamide

• ChemBase编号: 436246
• 分子式: C18H17F3N6O
• 平均质量: 390.3623896
• 单一同位素质量: 390.14159385
• SMILES: c1(cc(nn1C)C1CC1)NC(=O)Cn1ncc(c1)c1nc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(Nc1cc(nn1C)C1CC1)Cn1ncc(c1)c1cccc(n1)C(F)(F)F
• InChI: InChI=1S/C18H17F3N6O/c1-26-16(7-14(25-26)11-5-6-11)24-17(28)10-27-9-12(8-22-27)13-3-2-4-15(23-13)18(19,20)21/h2-4,7-9,11H,5-6,10H2,1H3,(H,24,28)
• InChIKey: UBARBSCUPSVKGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-2-{4-[6-(trifluoromethyl)pyridin-2-yl]-1H-pyrazol-1-yl}acetamide
• IUPAC传统名: N-(5-cyclopropyl-2-methylpyrazol-3-yl)-2-{4-[6-(trifluoromethyl)pyridin-2-yl]pyrazol-1-yl}acetamide
• 别名: N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-2-{4-[6-(trifluoromethyl)pyridin-2-yl]-1H-pyrazol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 13.0561
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8204153
• LogD (pH = 7.4): 2.8208046
• Log P: 2.8208106
• 摩尔折射率: 117.6797 cm^3
• 极化性: 36.04763 Å^3
• 极化表面积: 77.63 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: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.98
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5