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

• ChemBase编号: 742946
• 分子式: C13H22N4O4S
• 平均质量: 330.40318
• 单一同位素质量: 330.1361762
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)COCC)CCC1)C
• Canonical SMILES: CCOCC(=O)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C13H22N4O4S/c1-3-21-10-13(18)14-8-11-7-12-9-16(22(2,19)20)5-4-6-17(12)15-11/h7H,3-6,8-10H2,1-2H3,(H,14,18)
• InChIKey: KLQPRMYWBGUHLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-N-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide
• IUPAC传统名: 2-ethoxy-N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide
• 别名: 2-ethoxy-N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.836893
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9183831
• LogD (pH = 7.4): -1.9183567
• Log P: -1.918355
• 摩尔折射率: 92.7472 cm^3
• 极化性: 32.15425 Å^3
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.34
• LOG S: -1.77
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 5