N-{[5-(2,1,3-benzothiadiazol-5-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-methoxyacetamide

• ChemBase编号: 552256
• 分子式: C18H22N6O2S
• 平均质量: 386.47128
• 单一同位素质量: 386.15249497
• SMILES: c12n(nc(c1)CNC(=O)COC)CCCN(C2)Cc1cc2c(nsn2)cc1
• Canonical SMILES: COCC(=O)NCc1nn2c(c1)CN(CCC2)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C18H22N6O2S/c1-26-12-18(25)19-9-14-8-15-11-23(5-2-6-24(15)20-14)10-13-3-4-16-17(7-13)22-27-21-16/h3-4,7-8H,2,5-6,9-12H2,1H3,(H,19,25)
• InChIKey: NYTWCMWAEAQERP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(2,1,3-benzothiadiazol-5-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-methoxyacetamide
• IUPAC传统名: N-{[5-(2,1,3-benzothiadiazol-5-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-methoxyacetamide
• 别名: N-{[5-(2,1,3-benzothiadiazol-5-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 13.123119
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9639566
• LogD (pH = 7.4): 0.5999843
• Log P: 0.87100613
• 摩尔折射率: 115.2214 cm^3
• 极化性: 40.39404 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.32
• LOG S: -3.05
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6