N-phenyl-5-[2-(propan-2-ylsulfanyl)acetyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 594571
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: c1(nn2c(c1)CN(C(=O)CSC(C)C)CCC2)C(=O)Nc1ccccc1
• Canonical SMILES: CC(SCC(=O)N1CCCn2c(C1)cc(n2)C(=O)Nc1ccccc1)C
• InChI: InChI=1S/C19H24N4O2S/c1-14(2)26-13-18(24)22-9-6-10-23-16(12-22)11-17(21-23)19(25)20-15-7-4-3-5-8-15/h3-5,7-8,11,14H,6,9-10,12-13H2,1-2H3,(H,20,25)
• InChIKey: CGDOZFKGHHAQJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-phenyl-5-[2-(propan-2-ylsulfanyl)acetyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-[2-(isopropylsulfanyl)acetyl]-N-phenyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-[(isopropylthio)acetyl]-N-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.552906
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.034969
• LogD (pH = 7.4): 2.0349667
• Log P: 2.0349698
• 摩尔折射率: 117.4567 cm^3
• 极化性: 39.878246 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.28
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5