5-acetyl-N-methyl-N-[2-(phenylsulfanyl)ethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 833044
• 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)C)CCC2)C(=O)N(CCSc1ccccc1)C
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)C(=O)N(CCSc1ccccc1)C
• InChI: InChI=1S/C19H24N4O2S/c1-15(24)22-9-6-10-23-16(14-22)13-18(20-23)19(25)21(2)11-12-26-17-7-4-3-5-8-17/h3-5,7-8,13H,6,9-12,14H2,1-2H3
• InChIKey: DOFRSRKVLHAVDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-methyl-N-[2-(phenylsulfanyl)ethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-acetyl-N-methyl-N-[2-(phenylsulfanyl)ethyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-acetyl-N-methyl-N-[2-(phenylthio)ethyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2319273
• LogD (pH = 7.4): 1.2319282
• Log P: 1.2319282
• 摩尔折射率: 116.1001 cm^3
• 极化性: 39.67591 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 0.38
• LOG S: -2.24
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5