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

• ChemBase编号: 661015
• 分子式: C20H28N4OS
• 平均质量: 372.52752
• 单一同位素质量: 372.19838254
• SMILES: c12n(nc(c1)CNC(=O)c1c(SC)cccc1)CCCN(C2)CC(C)C
• Canonical SMILES: CSc1ccccc1C(=O)NCc1nn2c(c1)CN(CCC2)CC(C)C
• InChI: InChI=1S/C20H28N4OS/c1-15(2)13-23-9-6-10-24-17(14-23)11-16(22-24)12-21-20(25)18-7-4-5-8-19(18)26-3/h4-5,7-8,11,15H,6,9-10,12-14H2,1-3H3,(H,21,25)
• InChIKey: SIBJDAWEJHITIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.254636
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.03890185
• LogD (pH = 7.4): 1.7923013
• Log P: 2.9037201
• 摩尔折射率: 120.8466 cm^3
• 极化性: 41.73652 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.44
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6