2-(5-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-sulfonyl}thiophen-2-yl)pyridine

• ChemBase编号: 574296
• 分子式: C16H16N4O2S2
• 平均质量: 360.45384
• 单一同位素质量: 360.07146777
• SMILES: S(=O)(=O)(c1sc(cc1)c1ncccc1)N1Cc2n(cnc2)CCC1
• Canonical SMILES: O=S(=O)(N1CCCn2c(C1)cnc2)c1ccc(s1)c1ccccn1
• InChI: InChI=1S/C16H16N4O2S2/c21-24(22,20-9-3-8-19-12-17-10-13(19)11-20)16-6-5-15(23-16)14-4-1-2-7-18-14/h1-2,4-7,10,12H,3,8-9,11H2
• InChIKey: QMOQWVBWAIEKBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-sulfonyl}thiophen-2-yl)pyridine
• IUPAC传统名: 2-(5-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine-8-sulfonyl}thiophen-2-yl)pyridine
• 别名: 8-[(5-pyridin-2-yl-2-thienyl)sulfonyl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9483564
• LogD (pH = 7.4): 1.3913783
• Log P: 1.4232911
• 摩尔折射率: 91.9044 cm^3
• 极化性: 37.40313 Å^3
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.2
• LOG S: -2.85
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 2