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

• ChemBase编号: 783619
• 分子式: C16H28N4O4S
• 平均质量: 372.48292
• 单一同位素质量: 372.1831264
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)CCCCCOC)CCC1)C
• Canonical SMILES: COCCCCCC(=O)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C16H28N4O4S/c1-24-10-5-3-4-7-16(21)17-12-14-11-15-13-19(25(2,22)23)8-6-9-20(15)18-14/h11H,3-10,12-13H2,1-2H3,(H,17,21)
• InChIKey: PHUWPOBJHDMUQV-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)-6-methoxyhexanamide
• IUPAC传统名: N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-6-methoxyhexanamide
• 别名: 6-methoxy-N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}hexanamide

理论计算性质

JChem

• Acid pKa: 15.098734
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8603798
• LogD (pH = 7.4): -0.860352
• Log P: -0.8603516
• 摩尔折射率: 106.655 cm^3
• 极化性: 37.635887 Å^3
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.97
• LOG S: -2.4
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 8