N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-5-fluoro-2-methylbenzene-1-sulfonamide

• ChemBase编号: 581127
• 分子式: C17H21FN4O3S
• 平均质量: 380.4370432
• 单一同位素质量: 380.13183977
• SMILES: S(=O)(=O)(c1cc(ccc1C)F)NCc1nn2c(c1)CN(C(=O)C)CCC2
• Canonical SMILES: Fc1ccc(c(c1)S(=O)(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C)C
• InChI: InChI=1S/C17H21FN4O3S/c1-12-4-5-14(18)8-17(12)26(24,25)19-10-15-9-16-11-21(13(2)23)6-3-7-22(16)20-15/h4-5,8-9,19H,3,6-7,10-11H2,1-2H3
• InChIKey: UMESKEGOWSQYHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-5-fluoro-2-methylbenzene-1-sulfonamide
• IUPAC传统名: N-({5-acetyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-5-fluoro-2-methylbenzenesulfonamide
• 别名: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-5-fluoro-2-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.510701
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6695431
• LogD (pH = 7.4): 0.6666386
• Log P: 0.66960806
• 摩尔折射率: 106.9518 cm^3
• 极化性: 36.90462 Å^3
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.88
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 3