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

• ChemBase编号: 682919
• 分子式: C16H22N4O4S
• 平均质量: 366.43528
• 单一同位素质量: 366.1361762
• SMILES: c1(c(oc(c1)C)C)C(=O)NCc1nn2c(c1)CN(S(=O)(=O)C)CCC2
• Canonical SMILES: Cc1oc(c(c1)C(=O)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C)C
• InChI: InChI=1S/C16H22N4O4S/c1-11-7-15(12(2)24-11)16(21)17-9-13-8-14-10-19(25(3,22)23)5-4-6-20(14)18-13/h7-8H,4-6,9-10H2,1-3H3,(H,17,21)
• InChIKey: IMOZFAQHLAVZCY-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)-2,5-dimethylfuran-3-carboxamide
• IUPAC传统名: N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2,5-dimethylfuran-3-carboxamide
• 别名: 2,5-dimethyl-N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-3-furamide

理论计算性质

JChem

• Acid pKa: 14.410956
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7075269
• LogD (pH = 7.4): -0.70749915
• Log P: -0.7074987
• 摩尔折射率: 105.0285 cm^3
• 极化性: 35.71033 Å^3
• 极化表面积: 97.44 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: 5
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.53
• 极化表面积: 97.44 Å^2
• 可自由旋转的化学键: 3