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

• ChemBase编号: 315139
• 分子式: C16H20F3N5O
• 平均质量: 355.3581096
• 单一同位素质量: 355.16199495
• SMILES: n1(c(n[nH]c1=O)C1CN(Cc2c(C(F)(F)F)ccnc2)CCC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCCN(C1)Cc1cnccc1C(F)(F)F
• InChI: InChI=1S/C16H20F3N5O/c1-2-24-14(21-22-15(24)25)11-4-3-7-23(9-11)10-12-8-20-6-5-13(12)16(17,18)19/h5-6,8,11H,2-4,7,9-10H2,1H3,(H,22,25)
• InChIKey: CXRJSVMEXVRDII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.507482
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.74120873
• LogD (pH = 7.4): 1.952591
• Log P: 2.0478082
• 摩尔折射率: 86.8126 cm^3
• 极化性: 32.1443 Å^3
• 极化表面积: 60.83 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: 1
• Log P: -0.04
• LOG S: -3.07
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5