2-(5-ethyl-1-benzofuran-3-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}acetamide

• ChemBase编号: 527692
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: n12nc(cc1CNCCC2)CNC(=O)Cc1c2c(oc1)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(co2)CC(=O)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C20H24N4O2/c1-2-14-4-5-19-18(8-14)15(13-26-19)9-20(25)22-11-16-10-17-12-21-6-3-7-24(17)23-16/h4-5,8,10,13,21H,2-3,6-7,9,11-12H2,1H3,(H,22,25)
• InChIKey: ADCZYZMUGVARGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.000374
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1401379
• LogD (pH = 7.4): 0.48835605
• Log P: 1.7454308
• 摩尔折射率: 111.5835 cm^3
• 极化性: 39.519608 Å^3
• 极化表面积: 72.09 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: 4
• 质子供体: 2
• Log P: 1.28
• LOG S: -2.86
• 极化表面积: 72.09 Å^2
• 可自由旋转的化学键: 5