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

• ChemBase编号: 353937
• 分子式: C14H24N4O4S2
• 平均质量: 376.49476
• 单一同位素质量: 376.12389727
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)C(CCSC)O)CCC1)C
• Canonical SMILES: CSCCC(C(=O)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C)O
• InChI: InChI=1S/C14H24N4O4S2/c1-23-7-4-13(19)14(20)15-9-11-8-12-10-17(24(2,21)22)5-3-6-18(12)16-11/h8,13,19H,3-7,9-10H2,1-2H3,(H,15,20)
• InChIKey: ZMKKKYPCCUDLGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.656254
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.698125
• LogD (pH = 7.4): -1.6980994
• Log P: -1.6980968
• 摩尔折射率: 104.83 cm^3
• 极化性: 36.975155 Å^3
• 极化表面积: 104.53 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: 5
• 质子供体: 2
• Log P: -0.76
• LOG S: -2.61
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 6