4-(3-chloro-4-methylphenyl)-3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 601234
• 分子式: C16H18ClN5O
• 平均质量: 331.80002
• 单一同位素质量: 331.1199879
• SMILES: n1(c(=O)[nH]nc1CCc1c([nH]nc1C)C)c1cc(c(cc1)C)Cl
• Canonical SMILES: Clc1cc(ccc1C)n1c(CCc2c(C)n[nH]c2C)n[nH]c1=O
• InChI: InChI=1S/C16H18ClN5O/c1-9-4-5-12(8-14(9)17)22-15(20-21-16(22)23)7-6-13-10(2)18-19-11(13)3/h4-5,8H,6-7H2,1-3H3,(H,18,19)(H,21,23)
• InChIKey: KBWRNZPSZVIEKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.374709
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3494911
• LogD (pH = 7.4): 3.348986
• Log P: 3.3532662
• 摩尔折射率: 90.4374 cm^3
• 极化性: 33.536694 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: 3.26
• LOG S: -4.41
• 极化表面积: 79.36 Å^2
• 可自由旋转的化学键: 4