N-[1-(propan-2-yl)-1H-1,2,3-triazol-4-yl]-2-{4-[4-(trifluoromethyl)pyrimidin-2-yl]-1H-pyrazol-1-yl}acetamide

• ChemBase编号: 389745
• 分子式: C15H15F3N8O
• 平均质量: 380.3278096
• 单一同位素质量: 380.1320918
• SMILES: n1nc(cn1C(C)C)NC(=O)Cn1ncc(c2nc(C(F)(F)F)ccn2)c1
• Canonical SMILES: O=C(Nc1nnn(c1)C(C)C)Cn1ncc(c1)c1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C15H15F3N8O/c1-9(2)26-7-12(23-24-26)22-13(27)8-25-6-10(5-20-25)14-19-4-3-11(21-14)15(16,17)18/h3-7,9H,8H2,1-2H3,(H,22,27)
• InChIKey: SQCBYQBUVAQGNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(propan-2-yl)-1H-1,2,3-triazol-4-yl]-2-{4-[4-(trifluoromethyl)pyrimidin-2-yl]-1H-pyrazol-1-yl}acetamide
• IUPAC传统名: N-(1-isopropyl-1,2,3-triazol-4-yl)-2-{4-[4-(trifluoromethyl)pyrimidin-2-yl]pyrazol-1-yl}acetamide
• 别名: N-(1-isopropyl-1H-1,2,3-triazol-4-yl)-2-{4-[4-(trifluoromethyl)pyrimidin-2-yl]-1H-pyrazol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 10.842368
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2465622
• LogD (pH = 7.4): 2.246432
• Log P: 2.2465837
• 摩尔折射率: 123.7417 cm^3
• 极化性: 32.78267 Å^3
• 极化表面积: 103.41 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: 6
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.47
• 极化表面积: 103.41 Å^2
• 可自由旋转的化学键: 5