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

• ChemBase编号: 339995
• 分子式: C14H23N5O4S
• 平均质量: 357.42852
• 单一同位素质量: 357.14707524
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)N2CCOCC2)CCC1)C
• Canonical SMILES: O=C(N1CCOCC1)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C14H23N5O4S/c1-24(21,22)18-3-2-4-19-13(11-18)9-12(16-19)10-15-14(20)17-5-7-23-8-6-17/h9H,2-8,10-11H2,1H3,(H,15,20)
• InChIKey: ITIMTGOOKCVQCR-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)morpholine-4-carboxamide
• IUPAC传统名: N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)morpholine-4-carboxamide
• 别名: N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}morpholine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.432876
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2057633
• LogD (pH = 7.4): -2.2057357
• Log P: -2.2057352
• 摩尔折射率: 99.0898 cm^3
• 极化性: 34.43215 Å^3
• 极化表面积: 96.77 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: 5
• 质子供体: 1
• Log P: -1.76
• LOG S: -1.61
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 2