1-(4-chlorophenyl)-4-{2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-3-propyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 654322
• 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)N1[C@@H](CO)CCC1
• Canonical SMILES: CCCc1nn(c(=O)n1CC(=O)N1CCC[C@@H]1CO)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)11-17(25)21-10-3-5-15(21)12-24/h6-9,15,24H,2-5,10-12H2,1H3/t15-/m1/s1
• InChIKey: PNGZQMNHXBNPAI-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-4-{2-[(2R)-2-(hydroxymethyl)pyrrolidin-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-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-5-propyl-1,2,4-triazol-3-one
• 别名: 2-(4-chlorophenyl)-4-{2-[(2R)-2-(hydroxymethyl)-1-pyrrolidinyl]-2-oxoethyl}-5-propyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 15.056354
• 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -4.13
• 极化表面积: 80.36 Å^2
• 可自由旋转的化学键: 6