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

• ChemBase编号: 353993
• 分子式: C15H16ClN5O
• 平均质量: 317.77344
• 单一同位素质量: 317.10433784
• SMILES: c1(n(c(=O)[nH]n1)c1cc(Cl)ccc1)Cn1nc(c(c1C)C)C
• Canonical SMILES: Clc1cccc(c1)n1c(n[nH]c1=O)Cn1nc(c(c1C)C)C
• InChI: InChI=1S/C15H16ClN5O/c1-9-10(2)19-20(11(9)3)8-14-17-18-15(22)21(14)13-6-4-5-12(16)7-13/h4-7H,8H2,1-3H3,(H,18,22)
• InChIKey: YENCQWZKRZHSKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.8819475
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8701124
• LogD (pH = 7.4): 2.8595684
• Log P: 2.8726087
• 摩尔折射率: 95.8294 cm^3
• 极化性: 31.77839 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: 2.83
• LOG S: -3.93
• 极化表面积: 68.5 Å^2
• 可自由旋转的化学键: 3