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

• ChemBase编号: 829870
• 分子式: C14H14ClN5O
• 平均质量: 303.74686
• 单一同位素质量: 303.08868777
• SMILES: c1(n(c(=O)[nH]n1)c1cc(Cl)ccc1)c1c(nn(c1)CC)C
• Canonical SMILES: CCn1nc(c(c1)c1n[nH]c(=O)n1c1cccc(c1)Cl)C
• InChI: InChI=1S/C14H14ClN5O/c1-3-19-8-12(9(2)18-19)13-16-17-14(21)20(13)11-6-4-5-10(15)7-11/h4-8H,3H2,1-2H3,(H,17,21)
• InChIKey: OLUQSKNMHGSUOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.238131
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6957386
• LogD (pH = 7.4): 2.6902452
• Log P: 2.6960335
• 摩尔折射率: 91.5587 cm^3
• 极化性: 30.008589 Å^3
• 极化表面积: 62.52 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: 1
• Log P: 2.95
• LOG S: -3.94
• 极化表面积: 68.5 Å^2
• 可自由旋转的化学键: 3