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

• ChemBase编号: 463464
• 分子式: C15H22N6O3S
• 平均质量: 366.43858
• 单一同位素质量: 366.14740959
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)c2cn(nc2)CC)CCC1)C
• Canonical SMILES: CCn1ncc(c1)C(=O)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C15H22N6O3S/c1-3-19-10-12(8-17-19)15(22)16-9-13-7-14-11-20(25(2,23)24)5-4-6-21(14)18-13/h7-8,10H,3-6,9,11H2,1-2H3,(H,16,22)
• InChIKey: GKPPIJALVOJHEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.223846
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4622401
• LogD (pH = 7.4): -1.4622
• Log P: -1.4621989
• 摩尔折射率: 115.8677 cm^3
• 极化性: 35.727108 Å^3
• 极化表面积: 102.12 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: -0.62
• LOG S: -2.65
• 极化表面积: 102.12 Å^2
• 可自由旋转的化学键: 4