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

• ChemBase编号: 598213
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c12n(nc(c1)CNC(=O)COC)CCCN(C2)Cc1cc2c(occ2)cc1
• Canonical SMILES: COCC(=O)NCc1nn2c(c1)CN(CCC2)Cc1ccc2c(c1)cco2
• InChI: InChI=1S/C20H24N4O3/c1-26-14-20(25)21-11-17-10-18-13-23(6-2-7-24(18)22-17)12-15-3-4-19-16(9-15)5-8-27-19/h3-5,8-10H,2,6-7,11-14H2,1H3,(H,21,25)
• InChIKey: QVFOJUGOKPEYDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(1-benzofuran-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-(1-benzofuran-5-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-methoxyacetamide
• 别名: N-{[5-(1-benzofuran-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: 13.181144
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0277615
• LogD (pH = 7.4): 0.5753426
• Log P: 0.8865005
• 摩尔折射率: 113.5801 cm^3
• 极化性: 40.286926 Å^3
• 极化表面积: 72.53 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: 1
• Log P: 0.37
• LOG S: -2.2
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 6