2-(pyridin-2-ylsulfanyl)-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}ethan-1-one

• ChemBase编号: 712406
• 分子式: C13H15N5OS
• 平均质量: 289.3561
• 单一同位素质量: 289.09973113
• SMILES: n12c(nnc1)CCN(C(=O)CSc1ncccc1)CC2
• Canonical SMILES: O=C(N1CCn2c(CC1)nnc2)CSc1ccccn1
• InChI: InChI=1S/C13H15N5OS/c19-13(9-20-12-3-1-2-5-14-12)17-6-4-11-16-15-10-18(11)8-7-17/h1-3,5,10H,4,6-9H2
• InChIKey: FMMYSHAFQCEPAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-2-ylsulfanyl)-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}ethan-1-one
• IUPAC传统名: 2-(pyridin-2-ylsulfanyl)-1-{5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}ethanone
• 别名: 7-[(2-pyridinylthio)acetyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• Acid pKa: 18.771315
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2098164
• LogD (pH = 7.4): -0.20684922
• Log P: -0.20681126
• 摩尔折射率: 79.559 cm^3
• 极化性: 29.574055 Å^3
• 极化表面积: 63.91 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: 5
• 质子供体: 0
• Log P: -0.64
• LOG S: -1.9
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3