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

• ChemBase编号: 510359
• 分子式: C14H24N4O4S
• 平均质量: 344.42976
• 单一同位素质量: 344.15182627
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)C(OC)CC)CCC1)C
• Canonical SMILES: CCC(C(=O)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C)OC
• InChI: InChI=1S/C14H24N4O4S/c1-4-13(22-2)14(19)15-9-11-8-12-10-17(23(3,20)21)6-5-7-18(12)16-11/h8,13H,4-7,9-10H2,1-3H3,(H,15,19)
• InChIKey: FFWFNJKTFSXCGA-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-methoxybutanamide
• IUPAC传统名: N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methoxybutanamide
• 别名: 2-methoxy-N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}butanamide

理论计算性质

JChem

• Acid pKa: 12.819444
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1839044
• LogD (pH = 7.4): -1.1838781
• Log P: -1.1838763
• 摩尔折射率: 97.0165 cm^3
• 极化性: 33.97974 Å^3
• 极化表面积: 93.53 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: 5
• 质子供体: 1
• Log P: -0.99
• LOG S: -2.18
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 5