2-{3-[3-(5-methylfuran-2-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl}acetamide

• ChemBase编号: 768591
• 分子式: C16H20F3N5O2
• 平均质量: 371.3575096
• 单一同位素质量: 371.15690957
• SMILES: n1c(nn(c1C1CN(CC(=O)N)CCC1)CC(F)(F)F)c1oc(cc1)C
• Canonical SMILES: NC(=O)CN1CCCC(C1)c1nc(nn1CC(F)(F)F)c1ccc(o1)C
• InChI: InChI=1S/C16H20F3N5O2/c1-10-4-5-12(26-10)14-21-15(24(22-14)9-16(17,18)19)11-3-2-6-23(7-11)8-13(20)25/h4-5,11H,2-3,6-9H2,1H3,(H2,20,25)
• InChIKey: SFWZLRYDUNFWBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[3-(5-methylfuran-2-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl}acetamide
• IUPAC传统名: 2-{3-[5-(5-methylfuran-2-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}acetamide
• 别名: 2-{3-[3-(5-methyl-2-furyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 14.230034
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.07372062
• LogD (pH = 7.4): 1.5156567
• Log P: 1.698222
• 摩尔折射率: 110.4571 cm^3
• 极化性: 32.995205 Å^3
• 极化表面积: 90.18 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: 5
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.52
• 极化表面积: 90.18 Å^2
• 可自由旋转的化学键: 6