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

• ChemBase编号: 699021
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)c2cc3nc[nH]c3cc2)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)C(=O)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C18H22N6O2/c1-3-24-16(21-22(2)18(24)26)13-5-4-8-23(10-13)17(25)12-6-7-14-15(9-12)20-11-19-14/h6-7,9,11,13H,3-5,8,10H2,1-2H3,(H,19,20)
• InChIKey: HIWQGGWOVWHHSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.748744
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1592364
• LogD (pH = 7.4): 1.2527685
• Log P: 1.254162
• 摩尔折射率: 97.1321 cm^3
• 极化性: 37.518353 Å^3
• 极化表面积: 84.9 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: 1
• Log P: -1.56
• LOG S: -1.76
• 极化表面积: 88.81 Å^2
• 可自由旋转的化学键: 3