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

• ChemBase编号: 525677
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)Cc2ccccc2)CCC1)C
• Canonical SMILES: O=C(Cc1ccccc1)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C17H22N4O3S/c1-25(23,24)20-8-5-9-21-16(13-20)11-15(19-21)12-18-17(22)10-14-6-3-2-4-7-14/h2-4,6-7,11H,5,8-10,12-13H2,1H3,(H,18,22)
• InChIKey: YKRSCHOKBUWOSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.771648
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2667297
• LogD (pH = 7.4): -0.26670206
• Log P: -0.26670155
• 摩尔折射率: 106.2671 cm^3
• 极化性: 37.27942 Å^3
• 极化表面积: 84.3 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: -0.11
• LOG S: -3.06
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 4