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

• ChemBase编号: 590821
• 分子式: C14H13Cl2N5O
• 平均质量: 338.19192
• 单一同位素质量: 337.04971542
• SMILES: n1(c(n[nH]c1=O)C(n1nccc1)C)Cc1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)Cn1c(=O)[nH]nc1C(n1cccn1)C
• InChI: InChI=1S/C14H13Cl2N5O/c1-9(21-6-2-5-17-21)13-18-19-14(22)20(13)8-10-3-4-11(15)7-12(10)16/h2-7,9H,8H2,1H3,(H,19,22)
• InChIKey: HYPKITHKAGWEIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.257164
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2674005
• LogD (pH = 7.4): 3.2620387
• Log P: 3.2675793
• 摩尔折射率: 95.1807 cm^3
• 极化性: 32.11658 Å^3
• 极化表面积: 62.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.37
• 极化表面积: 68.5 Å^2
• 可自由旋转的化学键: 4