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

• ChemBase编号: 861993
• 分子式: C17H24N6O3S
• 平均质量: 392.47586
• 单一同位素质量: 392.16305966
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)NCc1nn2c(c1)CN(S(=O)(=O)C)CCC2
• Canonical SMILES: O=C(c1n[nH]c2c1CCCC2)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C17H24N6O3S/c1-27(25,26)22-7-4-8-23-13(11-22)9-12(21-23)10-18-17(24)16-14-5-2-3-6-15(14)19-20-16/h9H,2-8,10-11H2,1H3,(H,18,24)(H,19,20)
• InChIKey: LRWSRODDALYGKV-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)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• 别名: N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 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
• Acid pKa: 13.021139
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.34051704
• LogD (pH = 7.4): -0.34048614
• Log P: -0.34048474
• 摩尔折射率: 113.0448 cm^3
• 极化性: 38.60139 Å^3

Provided by Chembridge

• 极化表面积: 112.98 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 2
• Log P: -0.27
• LOG S: -3.14