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

• ChemBase编号: 474219
• 分子式: C15H17N5O3S
• 平均质量: 347.39218
• 单一同位素质量: 347.10521043
• SMILES: c1(nn2c(c1)CN(C(=O)CSc1ncccn1)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)CSc1ncccn1
• InChI: InChI=1S/C15H17N5O3S/c1-23-14(22)12-8-11-9-19(6-3-7-20(11)18-12)13(21)10-24-15-16-4-2-5-17-15/h2,4-5,8H,3,6-7,9-10H2,1H3
• InChIKey: RVAJKQUEAQAZNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[2-(pyrimidin-2-ylsulfanyl)acetyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-[2-(pyrimidin-2-ylsulfanyl)acetyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-[(pyrimidin-2-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: 18.671415
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3138293
• LogD (pH = 7.4): 0.3138931
• Log P: 0.31389394
• 摩尔折射率: 101.2182 cm^3
• 极化性: 34.06682 Å^3
• 极化表面积: 90.21 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: 6
• 质子供体: 0
• Log P: -0.16
• LOG S: -2.91
• 极化表面积: 90.21 Å^2
• 可自由旋转的化学键: 5