4-ethyl-3-(piperidin-4-yl)-1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 841512
• 分子式: C16H20F3N5O
• 平均质量: 355.3581096
• 单一同位素质量: 355.16199495
• SMILES: n1(c(=O)n(nc1C1CCNCC1)Cc1cnc(C(F)(F)F)cc1)CC
• Canonical SMILES: CCn1c(nn(c1=O)Cc1ccc(nc1)C(F)(F)F)C1CCNCC1
• InChI: InChI=1S/C16H20F3N5O/c1-2-23-14(12-5-7-20-8-6-12)22-24(15(23)25)10-11-3-4-13(21-9-11)16(17,18)19/h3-4,9,12,20H,2,5-8,10H2,1H3
• InChIKey: GQSCODJIAFZGFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-(piperidin-4-yl)-1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-(piperidin-4-yl)-2-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-piperidin-4-yl-2-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-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: 1
• LogD (pH = 5.5): -1.1037654
• LogD (pH = 7.4): -0.45036384
• Log P: 2.118379
• 摩尔折射率: 86.1966 cm^3
• 极化性: 32.148083 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: 2.71
• LOG S: -4.11
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4