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

• ChemBase编号: 505458
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)[C@@H](c2ccccc2)O)CCC1)C
• Canonical SMILES: O=C([C@@H](c1ccccc1)O)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C17H22N4O4S/c1-26(24,25)20-8-5-9-21-15(12-20)10-14(19-21)11-18-17(23)16(22)13-6-3-2-4-7-13/h2-4,6-7,10,16,22H,5,8-9,11-12H2,1H3,(H,18,23)/t16-/m1/s1
• InChIKey: PPEXMNJAQYHDQD-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-hydroxy-N-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-phenylacetamide
• IUPAC传统名: (2R)-2-hydroxy-N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-phenylacetamide
• 别名: (2R)-2-hydroxy-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: 12.244403
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.98188823
• LogD (pH = 7.4): -0.9818663
• Log P: -0.98186
• 摩尔折射率: 107.6053 cm^3
• 极化性: 37.930347 Å^3
• 极化表面积: 104.53 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: 5
• 质子供体: 2
• Log P: -0.12
• LOG S: -3.17
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 4