1-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-5-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 352245
• 分子式: C12H11F3N4O
• 平均质量: 284.2371496
• 单一同位素质量: 284.08849565
• SMILES: c1(C(F)(F)F)cn(c(=O)cc1)Cc1nc(n[nH]1)C1CC1
• Canonical SMILES: O=c1ccc(cn1Cc1[nH]nc(n1)C1CC1)C(F)(F)F
• InChI: InChI=1S/C12H11F3N4O/c13-12(14,15)8-3-4-10(20)19(5-8)6-9-16-11(18-17-9)7-1-2-7/h3-5,7H,1-2,6H2,(H,16,17,18)
• InChIKey: MOSFDKBHLTZLDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-5-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-[(5-cyclopropyl-2H-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethyl)pyridin-2-one
• 别名: 1-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-5-(trifluoromethyl)pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 7.8966846
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.851383
• LogD (pH = 7.4): 1.7371949
• Log P: 1.8534559
• 摩尔折射率: 66.9812 cm^3
• 极化性: 23.349293 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.63
• LOG S: -1.81
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 3