1-[(2,3-dichlorophenyl)methyl]-4-ethyl-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 477853
• 分子式: C16H20Cl2N4O
• 平均质量: 355.2622
• 单一同位素质量: 354.10141664
• SMILES: n1(c(nn(c1=O)Cc1c(c(Cl)ccc1)Cl)C1CNCCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)Cc1cccc(c1Cl)Cl)C1CCCNC1
• InChI: InChI=1S/C16H20Cl2N4O/c1-2-21-15(11-6-4-8-19-9-11)20-22(16(21)23)10-12-5-3-7-13(17)14(12)18/h3,5,7,11,19H,2,4,6,8-10H2,1H3
• InChIKey: JYLVQXJWVKSEAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.30073285
• LogD (pH = 7.4): 1.551902
• Log P: 3.4363494
• 摩尔折射率: 92.2074 cm^3
• 极化性: 35.69194 Å^3
• 极化表面积: 47.94 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: 1
• Log P: 1.61
• LOG S: -3.17
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 4