1-(4-chlorophenyl)-4-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-3-propyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 747364
• 分子式: C18H23ClN4O3
• 平均质量: 378.85322
• 单一同位素质量: 378.1458683
• SMILES: n1(c(=O)n(nc1CCC)c1ccc(cc1)Cl)CC(=O)N1CC(O)CCC1
• Canonical SMILES: CCCc1nn(c(=O)n1CC(=O)N1CCCC(C1)O)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H23ClN4O3/c1-2-4-16-20-23(14-8-6-13(19)7-9-14)18(26)22(16)12-17(25)21-10-3-5-15(24)11-21/h6-9,15,24H,2-5,10-12H2,1H3
• InChIKey: MGMAIDNOYBEHRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-4-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-3-propyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-(4-chlorophenyl)-4-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-5-propyl-1,2,4-triazol-3-one
• 别名: 2-(4-chlorophenyl)-4-[2-(3-hydroxy-1-piperidinyl)-2-oxoethyl]-5-propyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 14.845989
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1884568
• LogD (pH = 7.4): 2.1884568
• Log P: 2.1884568
• 摩尔折射率: 97.973 cm^3
• 极化性: 37.788223 Å^3
• 极化表面积: 76.45 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: 2.57
• LOG S: -4.16
• 极化表面积: 80.36 Å^2
• 可自由旋转的化学键: 5