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

• ChemBase编号: 397224
• 分子式: C12H11Cl2N3O
• 平均质量: 284.14124
• 单一同位素质量: 283.02791735
• SMILES: n1(c(n[nH]c1=O)C1CC1)Cc1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)Cn1c(=O)[nH]nc1C1CC1
• InChI: InChI=1S/C12H11Cl2N3O/c13-9-4-3-8(10(14)5-9)6-17-11(7-1-2-7)15-16-12(17)18/h3-5,7H,1-2,6H2,(H,16,18)
• InChIKey: PMHKLUCRHIOAFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.055398
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3761652
• LogD (pH = 7.4): 3.3752894
• Log P: 3.3761764
• 摩尔折射率: 69.6837 cm^3
• 极化性: 26.817207 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: 3.69
• LOG S: -4.42
• 极化表面积: 50.68 Å^2
• 可自由旋转的化学键: 3