2-(ethylsulfanyl)-N-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)propanamide

• ChemBase编号: 548950
• 分子式: C14H24N4O3S2
• 平均质量: 360.49536
• 单一同位素质量: 360.12898265
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)C(SCC)C)CCC1)C
• Canonical SMILES: CCSC(C(=O)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C)C
• InChI: InChI=1S/C14H24N4O3S2/c1-4-22-11(2)14(19)15-9-12-8-13-10-17(23(3,20)21)6-5-7-18(13)16-12/h8,11H,4-7,9-10H2,1-3H3,(H,15,19)
• InChIKey: IHVOKBBRGQILSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylsulfanyl)-N-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)propanamide
• IUPAC传统名: 2-(ethylsulfanyl)-N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)propanamide
• 别名: 2-(ethylthio)-N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.41704
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6657007
• LogD (pH = 7.4): -0.6656732
• Log P: -0.6656725
• 摩尔折射率: 103.3171 cm^3
• 极化性: 36.31363 Å^3
• 极化表面积: 84.3 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: 4
• 质子供体: 1
• Log P: -0.12
• LOG S: -3.04
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5