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

• ChemBase编号: 851551
• 分子式: C16H18ClN5O2
• 平均质量: 347.79942
• 单一同位素质量: 347.11490252
• SMILES: n1(c2cc(ccc2OC)Cl)c(=O)[nH]nc1CCc1c([nH]nc1C)C
• Canonical SMILES: COc1ccc(cc1n1c(CCc2c(C)n[nH]c2C)n[nH]c1=O)Cl
• InChI: InChI=1S/C16H18ClN5O2/c1-9-12(10(2)19-18-9)5-7-15-20-21-16(23)22(15)13-8-11(17)4-6-14(13)24-3/h4,6,8H,5,7H2,1-3H3,(H,18,19)(H,21,23)
• InChIKey: XBZXEBRASRSODW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-chloro-2-methoxyphenyl)-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-(5-chloro-2-methoxyphenyl)-5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2H-1,2,4-triazol-3-one
• 别名: 4-(5-chloro-2-methoxyphenyl)-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: 9.367486
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6783977
• LogD (pH = 7.4): 2.6778226
• Log P: 2.6821735
• 摩尔折射率: 91.8594 cm^3
• 极化性: 34.31993 Å^3
• 极化表面积: 82.61 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: 4
• 质子供体: 2
• Log P: 2.82
• LOG S: -4.15
• 极化表面积: 88.59 Å^2
• 可自由旋转的化学键: 5