6,6-dimethyl-5-oxo-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}thiomorpholine-3-carboxamide

• ChemBase编号: 536276
• 分子式: C15H23N5O2S
• 平均质量: 337.44042
• 单一同位素质量: 337.157246
• SMILES: n12nc(cc1CNCCC2)CNC(=O)C1NC(=O)C(SC1)(C)C
• Canonical SMILES: O=C(C1CSC(C(=O)N1)(C)C)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C15H23N5O2S/c1-15(2)14(22)18-12(9-23-15)13(21)17-7-10-6-11-8-16-4-3-5-20(11)19-10/h6,12,16H,3-5,7-9H2,1-2H3,(H,17,21)(H,18,22)
• InChIKey: ZAUQXRVNUGJILE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,6-dimethyl-5-oxo-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}thiomorpholine-3-carboxamide
• IUPAC传统名: 6,6-dimethyl-5-oxo-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}thiomorpholine-3-carboxamide
• 别名: 6,6-dimethyl-5-oxo-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)thiomorpholine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.892897
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.8008165
• LogD (pH = 7.4): -2.1723993
• Log P: -0.915455
• 摩尔折射率: 100.8487 cm^3
• 极化性: 34.742424 Å^3
• 极化表面积: 88.05 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: 4
• 质子供体: 3
• Log P: -1.24
• LOG S: -1.91
• 极化表面积: 88.05 Å^2
• 可自由旋转的化学键: 3