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

• ChemBase编号: 564653
• 分子式: C14H19N5O4S
• 平均质量: 353.39676
• 单一同位素质量: 353.11577511
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)c2ncoc2C)CCC1)C
• Canonical SMILES: O=C(c1ncoc1C)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C14H19N5O4S/c1-10-13(16-9-23-10)14(20)15-7-11-6-12-8-18(24(2,21)22)4-3-5-19(12)17-11/h6,9H,3-5,7-8H2,1-2H3,(H,15,20)
• InChIKey: GKWXQZAWGJBRFN-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)-5-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-5-methyl-1,3-oxazole-4-carboxamide
• 别名: 5-methyl-N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.06843
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7195921
• LogD (pH = 7.4): -1.7195643
• Log P: -1.7195638
• 摩尔折射率: 97.7028 cm^3
• 极化性: 33.134583 Å^3
• 极化表面积: 110.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.16
• LOG S: -2.1
• 极化表面积: 110.33 Å^2
• 可自由旋转的化学键: 3