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

• ChemBase编号: 524698
• 分子式: C15H16ClN5O
• 平均质量: 317.77344
• 单一同位素质量: 317.10433784
• SMILES: n1(c(n[nH]c1=O)Cc1c([nH]nc1C)C)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)Cn1c(n[nH]c1=O)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C15H16ClN5O/c1-9-13(10(2)18-17-9)7-14-19-20-15(22)21(14)8-11-3-5-12(16)6-4-11/h3-6H,7-8H2,1-2H3,(H,17,18)(H,20,22)
• InChIKey: BNDMKAVWVDNMCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.101907
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4586358
• LogD (pH = 7.4): 2.460954
• Log P: 2.4617908
• 摩尔折射率: 85.6302 cm^3
• 极化性: 31.862656 Å^3
• 极化表面积: 73.38 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: 2
• Log P: 2.64
• LOG S: -3.77
• 极化表面积: 79.36 Å^2
• 可自由旋转的化学键: 4