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

• ChemBase编号: 384851
• 分子式: C17H28N4OS
• 平均质量: 336.49542
• 单一同位素质量: 336.19838254
• SMILES: c12n(nc(c1)CNC(=O)CSC)CCCN(C2)C1CCCCC1
• Canonical SMILES: CSCC(=O)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C17H28N4OS/c1-23-13-17(22)18-11-14-10-16-12-20(8-5-9-21(16)19-14)15-6-3-2-4-7-15/h10,15H,2-9,11-13H2,1H3,(H,18,22)
• InChIKey: LBRNHSJZKBBPFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.951218
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9969618
• LogD (pH = 7.4): 0.7762733
• Log P: 1.5898707
• 摩尔折射率: 107.1674 cm^3
• 极化性: 37.172268 Å^3
• 极化表面积: 50.16 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: 1.44
• LOG S: -2.88
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5