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

• ChemBase编号: 739725
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: c1(c(nc(o1)CC)C)C(=O)NCc1nn2c(c1)CN(C(=O)C)CCC2
• Canonical SMILES: CCc1nc(c(o1)C(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C)C
• InChI: InChI=1S/C17H23N5O3/c1-4-15-19-11(2)16(25-15)17(24)18-9-13-8-14-10-21(12(3)23)6-5-7-22(14)20-13/h8H,4-7,9-10H2,1-3H3,(H,18,24)
• InChIKey: SSOAAQJPSYOVNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: N-({5-acetyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide
• 别名: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.756758
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9250716
• LogD (pH = 7.4): -0.925043
• Log P: -0.92504245
• 摩尔折射率: 102.8607 cm^3
• 极化性: 34.376583 Å^3
• 极化表面积: 93.26 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: 1
• Log P: -1.04
• LOG S: -2.14
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 4