4-ethyl-3-{1-[5-(1H-imidazol-2-yl)thiophene-2-carbonyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 495609
• 分子式: C17H20N6O2S
• 平均质量: 372.4447
• 单一同位素质量: 372.13684491
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)c2sc(c3ncc[nH]3)cc2)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)c1ccc(s1)c1ncc[nH]1
• InChI: InChI=1S/C17H20N6O2S/c1-2-23-15(20-21-17(23)25)11-5-9-22(10-6-11)16(24)13-4-3-12(26-13)14-18-7-8-19-14/h3-4,7-8,11H,2,5-6,9-10H2,1H3,(H,18,19)(H,21,25)
• InChIKey: LBYIUYCTAAYAGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.485464
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0946959
• LogD (pH = 7.4): 1.3976463
• Log P: 1.404208
• 摩尔折射率: 108.2093 cm^3
• 极化性: 37.185284 Å^3
• 极化表面积: 93.69 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: 1.3
• LOG S: -3.03
• 极化表面积: 99.67 Å^2
• 可自由旋转的化学键: 4