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

• ChemBase编号: 502971
• 分子式: C15H19F3N6O2
• 平均质量: 372.3455696
• 单一同位素质量: 372.15215854
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)c2cc(n[nH]2)C(F)(F)F)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)C(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C15H19F3N6O2/c1-3-24-12(21-22(2)14(24)26)9-5-4-6-23(8-9)13(25)10-7-11(20-19-10)15(16,17)18/h7,9H,3-6,8H2,1-2H3,(H,19,20)
• InChIKey: UFNYNAKPLUCXRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.338953
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.455174
• LogD (pH = 7.4): 1.4096972
• Log P: 1.4557877
• 摩尔折射率: 87.3882 cm^3
• 极化性: 31.420904 Å^3
• 极化表面积: 84.9 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: 4
• 质子供体: 1
• Log P: -1.37
• LOG S: -2.06
• 极化表面积: 88.81 Å^2
• 可自由旋转的化学键: 3