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

• ChemBase编号: 712296
• 分子式: C18H19N3O4
• 平均质量: 341.36116
• 单一同位素质量: 341.1375561
• SMILES: n1(c(n[nH]c1=O)c1cc(c(c(c1)OC)OC)OC)c1cc(ccc1)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1n[nH]c(=O)n1c1cccc(c1)C
• InChI: InChI=1S/C18H19N3O4/c1-11-6-5-7-13(8-11)21-17(19-20-18(21)22)12-9-14(23-2)16(25-4)15(10-12)24-3/h5-10H,1-4H3,(H,20,22)
• InChIKey: HPNDJEJFKRQPDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methylphenyl)-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-(3-methylphenyl)-5-(3,4,5-trimethoxyphenyl)-2H-1,2,4-triazol-3-one
• 别名: 4-(3-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: 9.249609
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2162867
• LogD (pH = 7.4): 3.2107224
• Log P: 3.2163582
• 摩尔折射率: 92.9412 cm^3
• 极化性: 35.258 Å^3
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.42
• LOG S: -4.61
• 极化表面积: 78.37 Å^2
• 可自由旋转的化学键: 5