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

• ChemBase编号: 693028
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: n12nc(cc1CNCCC2)CNC(=O)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Cc1ccc2c(c1)OCO2)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C17H20N4O3/c22-17(7-12-2-3-15-16(6-12)24-11-23-15)19-9-13-8-14-10-18-4-1-5-21(14)20-13/h2-3,6,8,18H,1,4-5,7,9-11H2,(H,19,22)
• InChIKey: UWWYCDQFTNHSLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}acetamide
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}acetamide
• 别名: 2-(1,3-benzodioxol-5-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: 13.65838
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6340177
• LogD (pH = 7.4): -1.0055238
• Log P: 0.25155085
• 摩尔折射率: 98.8671 cm^3
• 极化性: 34.027157 Å^3
• 极化表面积: 77.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.3
• LOG S: -2.65
• 极化表面积: 77.41 Å^2
• 可自由旋转的化学键: 4