3-[1-(1H-1,3-benzodiazole-5-carbonyl)piperidin-4-yl]-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 325564
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)c2cc3nc[nH]c3cc2)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C17H20N6O2/c1-2-23-15(20-21-17(23)25)11-5-7-22(8-6-11)16(24)12-3-4-13-14(9-12)19-10-18-13/h3-4,9-11H,2,5-8H2,1H3,(H,18,19)(H,21,25)
• InChIKey: QLWKSZGIMLHTDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1H-1,3-benzodiazole-5-carbonyl)piperidin-4-yl]-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[1-(1H-1,3-benzodiazole-5-carbonyl)piperidin-4-yl]-4-ethyl-2H-1,2,4-triazol-3-one
• 别名: 5-[1-(1H-benzimidazol-5-ylcarbonyl)piperidin-4-yl]-4-ethyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.485347
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7795677
• LogD (pH = 7.4): 0.8728718
• Log P: 0.8745784
• 摩尔折射率: 92.3894 cm^3
• 极化性: 35.680843 Å^3
• 极化表面积: 93.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.37
• LOG S: -1.82
• 极化表面积: 99.67 Å^2
• 可自由旋转的化学键: 3