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

• ChemBase编号: 462347
• 分子式: C17H22F2N4O2S
• 平均质量: 384.4439864
• 单一同位素质量: 384.1431534
• SMILES: c12n(nc(c1)CNS(=O)(=O)C)CCCN(C2)Cc1c(c(c(cc1)C)F)F
• Canonical SMILES: Cc1ccc(c(c1F)F)CN1CCCn2c(C1)cc(n2)CNS(=O)(=O)C
• InChI: InChI=1S/C17H22F2N4O2S/c1-12-4-5-13(17(19)16(12)18)10-22-6-3-7-23-15(11-22)8-14(21-23)9-20-26(2,24)25/h4-5,8,20H,3,6-7,9-11H2,1-2H3
• InChIKey: MZGXZMLHQKNHTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.193708
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5283845
• LogD (pH = 7.4): 0.9734181
• Log P: 1.1953627
• 摩尔折射率: 107.3606 cm^3
• 极化性: 36.8517 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.62
• LOG S: -1.52
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4