2,3,4-trifluoro-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}benzene-1-sulfonamide

• ChemBase编号: 657244
• 分子式: C14H15F3N4O2S
• 平均质量: 360.3547096
• 单一同位素质量: 360.0867814
• SMILES: S(=O)(=O)(c1c(c(c(cc1)F)F)F)NCc1nn2c(c1)CNCCC2
• Canonical SMILES: Fc1ccc(c(c1F)F)S(=O)(=O)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C14H15F3N4O2S/c15-11-2-3-12(14(17)13(11)16)24(22,23)19-7-9-6-10-8-18-4-1-5-21(10)20-9/h2-3,6,18-19H,1,4-5,7-8H2
• InChIKey: UKJQJJKMFIJTIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.4919443
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8541399
• LogD (pH = 7.4): -0.33780828
• Log P: -0.11410693
• 摩尔折射率: 92.7775 cm^3
• 极化性: 31.235107 Å^3
• 极化表面积: 76.02 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: 2
• Log P: 0.63
• LOG S: -1.36
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 3