3-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-4-cyclopentyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 852641
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: n1(c(=O)[nH]nc1CCc1nc2c([nH]1)cccc2)C1CCCC1
• Canonical SMILES: O=c1[nH]nc(n1C1CCCC1)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C16H19N5O/c22-16-20-19-15(21(16)11-5-1-2-6-11)10-9-14-17-12-7-3-4-8-13(12)18-14/h3-4,7-8,11H,1-2,5-6,9-10H2,(H,17,18)(H,20,22)
• InChIKey: OLYOUDPXKUOYEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.22945
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7979672
• LogD (pH = 7.4): 2.4273033
• Log P: 2.4492967
• 摩尔折射率: 82.1343 cm^3
• 极化性: 32.74969 Å^3
• 极化表面积: 73.38 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: 3
• 质子供体: 2
• Log P: 2.66
• LOG S: -3.64
• 极化表面积: 79.36 Å^2
• 可自由旋转的化学键: 4