3,5-difluoro-N-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)pyridine-2-carboxamide

• ChemBase编号: 506488
• 分子式: C15H17F2N5O3S
• 平均质量: 385.3889864
• 单一同位素质量: 385.10201687
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)c2ncc(cc2F)F)CCC1)C
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C15H17F2N5O3S/c1-26(24,25)21-3-2-4-22-12(9-21)6-11(20-22)8-19-15(23)14-13(17)5-10(16)7-18-14/h5-7H,2-4,8-9H2,1H3,(H,19,23)
• InChIKey: JXYCOOJJKXXLBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-difluoro-N-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)pyridine-2-carboxamide
• IUPAC传统名: 3,5-difluoro-N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)pyridine-2-carboxamide
• 别名: 3,5-difluoro-N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.700762
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7933133
• LogD (pH = 7.4): -0.79328746
• Log P: -0.79328513
• 摩尔折射率: 100.1196 cm^3
• 极化性: 33.955875 Å^3
• 极化表面积: 97.19 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: 5
• 质子供体: 1
• Log P: -0.23
• LOG S: -3.12
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 3