4-(5-chloro-2-methylphenyl)-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 370973
• 分子式: C18H18ClN3O4
• 平均质量: 375.80622
• 单一同位素质量: 375.09858375
• SMILES: n1(c(n[nH]c1=O)c1cc(c(c(c1)OC)OC)OC)c1cc(ccc1C)Cl
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1n[nH]c(=O)n1c1cc(Cl)ccc1C
• InChI: InChI=1S/C18H18ClN3O4/c1-10-5-6-12(19)9-13(10)22-17(20-21-18(22)23)11-7-14(24-2)16(26-4)15(8-11)25-3/h5-9H,1-4H3,(H,21,23)
• InChIKey: ZABIEFUPDUUTGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-chloro-2-methylphenyl)-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-(5-chloro-2-methylphenyl)-5-(3,4,5-trimethoxyphenyl)-2H-1,2,4-triazol-3-one
• 别名: 4-(5-chloro-2-methylphenyl)-5-(3,4,5-trimethoxyphenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.248819
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.820331
• LogD (pH = 7.4): 3.8147569
• Log P: 3.8204029
• 摩尔折射率: 97.746 cm^3
• 极化性: 37.16479 Å^3
• 极化表面积: 72.39 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: 5
• 质子供体: 1
• Log P: 4.14
• LOG S: -5.47
• 极化表面积: 78.37 Å^2
• 可自由旋转的化学键: 5