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

• ChemBase编号: 449763
• 分子式: C16H20F3N5O
• 平均质量: 355.3581096
• 单一同位素质量: 355.16199495
• SMILES: n1(c(nn(c1=O)Cc1cnc(C(F)(F)F)cc1)C1CNCCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)Cc1ccc(nc1)C(F)(F)F)C1CCCNC1
• InChI: InChI=1S/C16H20F3N5O/c1-2-23-14(12-4-3-7-20-9-12)22-24(15(23)25)10-11-5-6-13(21-8-11)16(17,18)19/h5-6,8,12,20H,2-4,7,9-10H2,1H3
• InChIKey: DRSSYJDHKQSIDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-(piperidin-3-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-3-yl)-2-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-piperidin-3-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): -0.8613333
• LogD (pH = 7.4): 0.38983902
• Log P: 2.2742865
• 摩尔折射率: 86.0426 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: 0.02
• LOG S: -3.12
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4