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

• ChemBase编号: 358447
• 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)CSC(C)C)CCC1)C
• Canonical SMILES: O=C(NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C)CSC(C)C
• InChI: InChI=1S/C14H24N4O3S2/c1-11(2)22-10-14(19)15-8-12-7-13-9-17(23(3,20)21)5-4-6-18(13)16-12/h7,11H,4-6,8-10H2,1-3H3,(H,15,19)
• InChIKey: CQYSGZUJOVXRBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.534671
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9216678
• LogD (pH = 7.4): -0.92164034
• Log P: -0.9216397
• 摩尔折射率: 103.2912 cm^3
• 极化性: 36.31362 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