2-{5-[2-(methylsulfanyl)ethyl]-3-(oxan-4-yl)-1H-1,2,4-triazol-1-yl}-1H-1,3-benzodiazole

• ChemBase编号: 714619
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: n1(c2nc3c([nH]2)cccc3)nc(nc1CCSC)C1CCOCC1
• Canonical SMILES: CSCCc1nc(nn1c1nc2c([nH]1)cccc2)C1CCOCC1
• InChI: InChI=1S/C17H21N5OS/c1-24-11-8-15-20-16(12-6-9-23-10-7-12)21-22(15)17-18-13-4-2-3-5-14(13)19-17/h2-5,12H,6-11H2,1H3,(H,18,19)
• InChIKey: BDOONCKGHGLNBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[2-(methylsulfanyl)ethyl]-3-(oxan-4-yl)-1H-1,2,4-triazol-1-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-{5-[2-(methylsulfanyl)ethyl]-3-(oxan-4-yl)-1,2,4-triazol-1-yl}-1H-1,3-benzodiazole
• 别名: 2-[5-[2-(methylthio)ethyl]-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-1-yl]-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 13.19702
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2892048
• LogD (pH = 7.4): 3.3346395
• Log P: 3.3352537
• 摩尔折射率: 96.8746 cm^3
• 极化性: 37.758022 Å^3
• 极化表面积: 68.62 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: 2.85
• LOG S: -4.14
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5