3-[({1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}amino)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 515286
• 分子式: C14H17F3N6O
• 平均质量: 342.3195896
• 单一同位素质量: 342.14159385
• SMILES: [nH]1c(=O)[nH]nc1CNC1CCN(c2ncc(C(F)(F)F)cc2)CC1
• Canonical SMILES: O=c1[nH]nc([nH]1)CNC1CCN(CC1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C14H17F3N6O/c15-14(16,17)9-1-2-12(19-7-9)23-5-3-10(4-6-23)18-8-11-20-13(24)22-21-11/h1-2,7,10,18H,3-6,8H2,(H2,20,21,22,24)
• InChIKey: ROLWXYFNFGLYMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}amino)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[({1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}amino)methyl]-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-[({1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}amino)methyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 8.561152
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.3771033
• LogD (pH = 7.4): 0.4876997
• Log P: 0.7439177
• 摩尔折射率: 81.3798 cm^3
• 极化性: 29.702919 Å^3
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.72
• LOG S: -2.31
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 5