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

• ChemBase编号: 343824
• 分子式: C17H23FN4O2S
• 平均质量: 366.4535232
• 单一同位素质量: 366.15257522
• SMILES: S(=O)(=O)(NCc1nn2c(c1)CN(CCC2)CCC)c1cc(F)ccc1
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNS(=O)(=O)c1cccc(c1)F
• InChI: InChI=1S/C17H23FN4O2S/c1-2-7-21-8-4-9-22-16(13-21)11-15(20-22)12-19-25(23,24)17-6-3-5-14(18)10-17/h3,5-6,10-11,19H,2,4,7-9,12-13H2,1H3
• InChIKey: PVRGXVCKIJORBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)benzene-1-sulfonamide
• IUPAC传统名: 3-fluoro-N-({5-propyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)benzenesulfonamide
• 别名: 3-fluoro-N-[(5-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.404585
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1209011
• LogD (pH = 7.4): 0.61322606
• Log P: 1.5328337
• 摩尔折射率: 106.912 cm^3
• 极化性: 37.149017 Å^3
• 极化表面积: 67.23 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: 2.14
• LOG S: -2.69
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5