N-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-(propan-2-yl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 527855
• 分子式: C16H23N5O4S
• 平均质量: 381.44992
• 单一同位素质量: 381.14707524
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)c2cc(no2)C(C)C)CCC1)C
• Canonical SMILES: O=C(c1onc(c1)C(C)C)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C16H23N5O4S/c1-11(2)14-8-15(25-19-14)16(22)17-9-12-7-13-10-20(26(3,23)24)5-4-6-21(13)18-12/h7-8,11H,4-6,9-10H2,1-3H3,(H,17,22)
• InChIKey: QRUVMUUBMQDQGF-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)-3-(propan-2-yl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-isopropyl-N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1,2-oxazole-5-carboxamide
• 别名: 3-isopropyl-N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}isoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.293478
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.58745754
• LogD (pH = 7.4): -0.5874776
• Log P: -0.5874281
• 摩尔折射率: 107.3281 cm^3
• 极化性: 36.77806 Å^3
• 极化表面积: 110.33 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: 6
• 质子供体: 1
• Log P: -0.52
• LOG S: -2.85
• 极化表面积: 110.33 Å^2
• 可自由旋转的化学键: 4