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

• ChemBase编号: 393630
• 分子式: C13H11Cl2N5O
• 平均质量: 324.16534
• 单一同位素质量: 323.03406536
• SMILES: n1(c(n[nH]c1=O)Cn1cncc1)Cc1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)Cn1c(=O)[nH]nc1Cn1cncc1
• InChI: InChI=1S/C13H11Cl2N5O/c14-10-2-1-9(11(15)5-10)6-20-12(17-18-13(20)21)7-19-4-3-16-8-19/h1-5,8H,6-7H2,(H,18,21)
• InChIKey: YVCOYXBYGRWVRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.402191
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.850546
• LogD (pH = 7.4): 2.3111389
• Log P: 2.376161
• 摩尔折射率: 79.6349 cm^3
• 极化性: 30.296793 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: 2.59
• LOG S: -3.77
• 极化表面积: 68.5 Å^2
• 可自由旋转的化学键: 4