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

• ChemBase编号: 713434
• 分子式: C14H13Cl2N5O
• 平均质量: 338.19192
• 单一同位素质量: 337.04971542
• SMILES: n1(c(=O)[nH]nc1CCn1nccc1)Cc1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)Cn1c(n[nH]c1=O)CCn1cccn1
• InChI: InChI=1S/C14H13Cl2N5O/c15-11-3-2-10(12(16)8-11)9-21-13(18-19-14(21)22)4-7-20-6-1-5-17-20/h1-3,5-6,8H,4,7,9H2,(H,19,22)
• InChIKey: BPXVWGNLZNSVJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.06041
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9356823
• LogD (pH = 7.4): 2.9349492
• Log P: 2.9358277
• 摩尔折射率: 95.3862 cm^3
• 极化性: 32.041485 Å^3
• 极化表面积: 62.52 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: 3
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.19
• 极化表面积: 68.5 Å^2
• 可自由旋转的化学键: 5