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

• ChemBase编号: 522356
• 分子式: C16H22N6O3S
• 平均质量: 378.44928
• 单一同位素质量: 378.14740959
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCc1nn2c(c1)CN(S(=O)(=O)C)CCC2
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C16H22N6O3S/c1-26(24,25)21-6-3-7-22-12(10-21)8-11(20-22)9-17-16(23)15-13-4-2-5-14(13)18-19-15/h8H,2-7,9-10H2,1H3,(H,17,23)(H,18,19)
• InChIKey: OSRPUAXDFOKYCV-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)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.007881
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7850857
• LogD (pH = 7.4): -0.78505486
• Log P: -0.7850534
• 摩尔折射率: 108.4438 cm^3
• 极化性: 36.774887 Å^3
• 极化表面积: 112.98 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: 2
• Log P: -0.83
• LOG S: -2.56
• 极化表面积: 112.98 Å^2
• 可自由旋转的化学键: 3