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

• ChemBase编号: 751342
• 分子式: C15H25N5O3S
• 平均质量: 355.4557
• 单一同位素质量: 355.16781069
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)N2CCCCC2)CCC1)C
• Canonical SMILES: O=C(N1CCCCC1)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C15H25N5O3S/c1-24(22,23)19-8-5-9-20-14(12-19)10-13(17-20)11-16-15(21)18-6-3-2-4-7-18/h10H,2-9,11-12H2,1H3,(H,16,21)
• InChIKey: GREMDVXTKDPURW-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)piperidine-1-carboxamide
• IUPAC传统名: N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)piperidine-1-carboxamide
• 别名: N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.580633
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1368968
• LogD (pH = 7.4): -1.136869
• Log P: -1.1368686
• 摩尔折射率: 102.1573 cm^3
• 极化性: 35.516735 Å^3
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.21
• LOG S: -2.92
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 2