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

• ChemBase编号: 501180
• 分子式: C15H22N6O2
• 平均质量: 318.37418
• 单一同位素质量: 318.18042397
• SMILES: c12n(nc(c1)CNC(=O)COC)CCCN(C2)Cc1ncc[nH]1
• Canonical SMILES: COCC(=O)NCc1nn2c(c1)CN(CCC2)Cc1ncc[nH]1
• InChI: InChI=1S/C15H22N6O2/c1-23-11-15(22)18-8-12-7-13-9-20(5-2-6-21(13)19-12)10-14-16-3-4-17-14/h3-4,7H,2,5-6,8-11H2,1H3,(H,16,17)(H,18,22)
• InChIKey: IIDGPEWHJNQODF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(1H-imidazol-2-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-methoxyacetamide
• IUPAC传统名: N-{[5-(1H-imidazol-2-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-methoxyacetamide
• 别名: N-{[5-(1H-imidazol-2-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: 12.456948
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7077997
• LogD (pH = 7.4): -1.4324832
• Log P: -1.3179265
• 摩尔折射率: 97.0208 cm^3
• 极化性: 32.769222 Å^3
• 极化表面积: 88.07 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: 5
• 质子供体: 2
• Log P: -1.84
• LOG S: -1.26
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 6