4-methyl-3-{2-[2-(4-phenyl-1,3-thiazol-2-yl)-1H-imidazol-1-yl]ethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 687107
• 分子式: C17H16N6OS
• 平均质量: 352.41354
• 单一同位素质量: 352.11063016
• SMILES: n1(c(=O)[nH]nc1CCn1c(c2nc(cs2)c2ccccc2)ncc1)C
• Canonical SMILES: Cn1c(n[nH]c1=O)CCn1ccnc1c1scc(n1)c1ccccc1
• InChI: InChI=1S/C17H16N6OS/c1-22-14(20-21-17(22)24)7-9-23-10-8-18-15(23)16-19-13(11-25-16)12-5-3-2-4-6-12/h2-6,8,10-11H,7,9H2,1H3,(H,21,24)
• InChIKey: MTYQODJPVMWQBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.281731
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7344716
• LogD (pH = 7.4): 2.7737317
• Log P: 2.7747948
• 摩尔折射率: 115.1517 cm^3
• 极化性: 36.953728 Å^3
• 极化表面积: 75.41 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: 4
• 质子供体: 1
• Log P: 1.47
• LOG S: -3.02
• 极化表面积: 81.39 Å^2
• 可自由旋转的化学键: 5