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

• ChemBase编号: 524343
• 分子式: C17H28N4O3S
• 平均质量: 368.49422
• 单一同位素质量: 368.18821178
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)C2(C)CCCCC2)CCC1)C
• Canonical SMILES: O=C(C1(C)CCCCC1)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C17H28N4O3S/c1-17(7-4-3-5-8-17)16(22)18-12-14-11-15-13-20(25(2,23)24)9-6-10-21(15)19-14/h11H,3-10,12-13H2,1-2H3,(H,18,22)
• InChIKey: UEZSIUAKKDBXOF-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)-1-methylcyclohexane-1-carboxamide
• IUPAC传统名: N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1-methylcyclohexane-1-carboxamide
• 别名: 1-methyl-N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.816232
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.56844664
• LogD (pH = 7.4): 0.56847465
• Log P: 0.5684752
• 摩尔折射率: 107.2484 cm^3
• 极化性: 38.02306 Å^3
• 极化表面积: 84.3 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: 4
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.64
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 3