methyl 5-[2-(pyridin-4-ylsulfanyl)acetyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase编号: 708728
• 分子式: C16H18N4O3S
• 平均质量: 346.40412
• 单一同位素质量: 346.10996146
• SMILES: c1(nn2c(c1)CN(C(=O)CSc1ccncc1)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)CSc1ccncc1
• InChI: InChI=1S/C16H18N4O3S/c1-23-16(22)14-9-12-10-19(7-2-8-20(12)18-14)15(21)11-24-13-3-5-17-6-4-13/h3-6,9H,2,7-8,10-11H2,1H3
• InChIKey: YNGRBMUQJQHQOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[2-(pyridin-4-ylsulfanyl)acetyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-[2-(pyridin-4-ylsulfanyl)acetyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-[(pyridin-4-ylthio)acetyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 18.785973
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.23900782
• LogD (pH = 7.4): 0.339457
• Log P: 0.34094584
• 摩尔折射率: 102.451 cm^3
• 极化性: 34.88799 Å^3
• 极化表面积: 77.32 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: 5
• 质子供体: 0
• Log P: 0.33
• LOG S: -3.32
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 5