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

• ChemBase编号: 526507
• 分子式: C14H14ClN5O
• 平均质量: 303.74686
• 单一同位素质量: 303.08868777
• SMILES: n1(c(n[nH]c1=O)Cc1c([nH]nc1C)C)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)n1c(n[nH]c1=O)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C14H14ClN5O/c1-8-12(9(2)17-16-8)7-13-18-19-14(21)20(13)11-5-3-4-10(15)6-11/h3-6H,7H2,1-2H3,(H,16,17)(H,19,21)
• InChIKey: SKODTSCIRVGWOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-chlorophenyl)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-(3-chlorophenyl)-5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2H-1,2,4-triazol-3-one
• 别名: 4-(3-chlorophenyl)-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: 9.233057
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3920574
• LogD (pH = 7.4): 2.3893833
• Log P: 2.395276
• 摩尔折射率: 80.7952 cm^3
• 极化性: 30.019882 Å^3
• 极化表面积: 73.38 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: 3
• 质子供体: 2
• Log P: 2.61
• LOG S: -3.65
• 极化表面积: 79.36 Å^2
• 可自由旋转的化学键: 3