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

• ChemBase编号: 666912
• 分子式: C16H27N5O3S
• 平均质量: 369.48228
• 单一同位素质量: 369.18346075
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)C2N(CCC2)CC)CCC1)C
• Canonical SMILES: CCN1CCCC1C(=O)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C16H27N5O3S/c1-3-19-7-4-6-15(19)16(22)17-11-13-10-14-12-20(25(2,23)24)8-5-9-21(14)18-13/h10,15H,3-9,11-12H2,1-2H3,(H,17,22)
• InChIKey: INBYGCVYLGXUKU-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)pyrrolidine-2-carboxamide
• IUPAC传统名: 1-ethyl-N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)pyrrolidine-2-carboxamide
• 别名: 1-ethyl-N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}prolinamide

理论计算性质

JChem

• Acid pKa: 13.3118515
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5930045
• LogD (pH = 7.4): -1.8451856
• Log P: -1.2349812
• 摩尔折射率: 107.0091 cm^3
• 极化性: 37.720417 Å^3
• 极化表面积: 87.54 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: -1.03
• LOG S: -2.32
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 4