3-{2-[2-(3-acetyl-2,4,6-trimethylphenyl)-1H-imidazol-1-yl]ethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 834358
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(c2c(c(c(cc2C)C)C(=O)C)C)n(ccn1)CCc1[nH]c(=O)[nH]n1
• Canonical SMILES: O=c1[nH]nc([nH]1)CCn1ccnc1c1c(C)cc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C18H21N5O2/c1-10-9-11(2)16(12(3)15(10)13(4)24)17-19-6-8-23(17)7-5-14-20-18(25)22-21-14/h6,8-9H,5,7H2,1-4H3,(H2,20,21,22,25)
• InChIKey: UYXPZTOQHCTMFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2-(3-acetyl-2,4,6-trimethylphenyl)-1H-imidazol-1-yl]ethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{2-[2-(3-acetyl-2,4,6-trimethylphenyl)imidazol-1-yl]ethyl}-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-{2-[2-(3-acetyl-2,4,6-trimethylphenyl)-1H-imidazol-1-yl]ethyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 8.562686
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9673172
• LogD (pH = 7.4): 2.5299704
• Log P: 2.579617
• 摩尔折射率: 105.8434 cm^3
• 极化性: 36.069912 Å^3
• 极化表面积: 88.38 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: 4
• 质子供体: 2
• Log P: 1.15
• LOG S: -2.66
• 极化表面积: 96.43 Å^2
• 可自由旋转的化学键: 5