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

• ChemBase编号: 746976
• 分子式: C19H32N4OS
• 平均质量: 364.54858
• 单一同位素质量: 364.22968266
• SMILES: c12n(nc(c1)CNC(=O)CSCCC)CCCN(C2)C1CCCCC1
• Canonical SMILES: CCCSCC(=O)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C19H32N4OS/c1-2-11-25-15-19(24)20-13-16-12-18-14-22(9-6-10-23(18)21-16)17-7-4-3-5-8-17/h12,17H,2-11,13-15H2,1H3,(H,20,24)
• InChIKey: JYDFMIFKWUZRHU-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-(propylsulfanyl)acetamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(propylsulfanyl)acetamide
• 别名: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-(propylthio)acetamide

理论计算性质

JChem

• Acid pKa: 14.039113
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.22140943
• LogD (pH = 7.4): 1.5518258
• Log P: 2.365423
• 摩尔折射率: 116.4892 cm^3
• 极化性: 40.855434 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.99
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7