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

• ChemBase编号: 437058
• 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)Cc1c(cc(cc1)C)F
• Canonical SMILES: Cc1ccc(c(c1)F)CN1CCCn2c(C1)cc(n2)CNS(=O)(=O)C
• InChI: InChI=1S/C17H23FN4O2S/c1-13-4-5-14(17(18)8-13)11-21-6-3-7-22-16(12-21)9-15(20-22)10-19-25(2,23)24/h4-5,8-9,19H,3,6-7,10-12H2,1-2H3
• InChIKey: FHWJGINCIRDXMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(2-fluoro-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-fluoro-4-methylphenyl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methanesulfonamide
• 别名: N-{[5-(2-fluoro-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: 10.193881
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7862176
• LogD (pH = 7.4): 0.7790964
• Log P: 1.0526607
• 摩尔折射率: 107.1442 cm^3
• 极化性: 37.108616 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