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

• ChemBase编号: 531886
• 分子式: C16H20F3N5O
• 平均质量: 355.3581096
• 单一同位素质量: 355.16199495
• SMILES: n1(c(=O)n(nc1C1CCN(c2c(C(F)(F)F)cccn2)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)c1ncccc1C(F)(F)F
• InChI: InChI=1S/C16H20F3N5O/c1-3-24-13(21-22(2)15(24)25)11-6-9-23(10-7-11)14-12(16(17,18)19)5-4-8-20-14/h4-5,8,11H,3,6-7,9-10H2,1-2H3
• InChIKey: AWGPVQIBNOUYJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.591374
• LogD (pH = 7.4): 2.8714736
• Log P: 2.8766813
• 摩尔折射率: 88.0627 cm^3
• 极化性: 31.796467 Å^3
• 极化表面积: 52.04 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: 0
• Log P: 1.32
• LOG S: -2.92
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 3