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

• ChemBase编号: 618122
• 分子式: C17H23FN4O2S
• 平均质量: 366.4535232
• 单一同位素质量: 366.15257522
• SMILES: c12n(nc(c1)CNS(=O)(=O)C)CCCN(C2)Cc1cc(cc(c1)C)F
• Canonical SMILES: Cc1cc(CN2CCCn3c(C2)cc(n3)CNS(=O)(=O)C)cc(c1)F
• InChI: InChI=1S/C17H23FN4O2S/c1-13-6-14(8-15(18)7-13)11-21-4-3-5-22-17(12-21)9-16(20-22)10-19-25(2,23)24/h6-9,19H,3-5,10-12H2,1-2H3
• InChIKey: YIPUWVDEUQGZSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(3-fluoro-5-methylphenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methanesulfonamide
• IUPAC传统名: N-({5-[(3-fluoro-5-methylphenyl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methanesulfonamide
• 别名: N-{[5-(3-fluoro-5-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: 10.194043
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8716473
• LogD (pH = 7.4): 0.73547655
• Log P: 1.0526607
• 摩尔折射率: 107.1442 cm^3
• 极化性: 37.108776 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: 0.66
• LOG S: -1.43
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4