N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-[4-(methylsulfanyl)phenyl]acetamide

• ChemBase编号: 326415
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: c12n(nc(c1)CNC(=O)Cc1ccc(SC)cc1)CCCN(C2)C(=O)C
• Canonical SMILES: CSc1ccc(cc1)CC(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C
• InChI: InChI=1S/C19H24N4O2S/c1-14(24)22-8-3-9-23-17(13-22)11-16(21-23)12-20-19(25)10-15-4-6-18(26-2)7-5-15/h4-7,11H,3,8-10,12-13H2,1-2H3,(H,20,25)
• InChIKey: BMAMPRSPJCZQQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-[4-(methylsulfanyl)phenyl]acetamide
• IUPAC传统名: N-({5-acetyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-[4-(methylsulfanyl)phenyl]acetamide
• 别名: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-[4-(methylthio)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.995537
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8664484
• LogD (pH = 7.4): 0.86647636
• Log P: 0.8664768
• 摩尔折射率: 115.425 cm^3
• 极化性: 39.87323 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: 0.28
• LOG S: -3.46
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5