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

• ChemBase编号: 449317
• 分子式: C17H23ClN4O3
• 平均质量: 366.84252
• 单一同位素质量: 366.1458683
• SMILES: n1(c(n[nH]c1=O)C1CCN(Cc2c(cc(c(c2)OC)O)Cl)CC1)CC
• Canonical SMILES: COc1cc(CN2CCC(CC2)c2n[nH]c(=O)n2CC)c(cc1O)Cl
• InChI: InChI=1S/C17H23ClN4O3/c1-3-22-16(19-20-17(22)24)11-4-6-21(7-5-11)10-12-8-15(25-2)14(23)9-13(12)18/h8-9,11,23H,3-7,10H2,1-2H3,(H,20,24)
• InChIKey: UNVXIDCPCOVOGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.162582
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.22413501
• LogD (pH = 7.4): 1.9118245
• Log P: 2.17814
• 摩尔折射率: 96.3987 cm^3
• 极化性: 36.931973 Å^3
• 极化表面积: 77.4 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: 5
• 质子供体: 2
• Log P: 2.63
• LOG S: -4.12
• 极化表面积: 83.38 Å^2
• 可自由旋转的化学键: 5