4-[(1R)-1-(4-chlorophenyl)ethyl]-3-cyclopropyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 581469
• 分子式: C13H14ClN3O
• 平均质量: 263.72276
• 单一同位素质量: 263.08253976
• SMILES: n1(c(n[nH]c1=O)C1CC1)[C@@H](c1ccc(cc1)Cl)C
• Canonical SMILES: C[C@@H](n1c(n[nH]c1=O)C1CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C13H14ClN3O/c1-8(9-4-6-11(14)7-5-9)17-12(10-2-3-10)15-16-13(17)18/h4-8,10H,2-3H2,1H3,(H,16,18)/t8-/m1/s1
• InChIKey: MZVOQCDHNFHMMV-MRVPVSSYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1R)-1-(4-chlorophenyl)ethyl]-3-cyclopropyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-[(1R)-1-(4-chlorophenyl)ethyl]-5-cyclopropyl-2H-1,2,4-triazol-3-one
• 别名: 4-[(1R)-1-(4-chlorophenyl)ethyl]-5-cyclopropyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.492279
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1887026
• LogD (pH = 7.4): 3.1883821
• Log P: 3.1887066
• 摩尔折射率: 69.2977 cm^3
• 极化性: 26.717722 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.29
• LOG S: -3.93
• 极化表面积: 50.68 Å^2
• 可自由旋转的化学键: 3