2-ethoxy-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}acetamide

• ChemBase编号: 562105
• 分子式: C12H20N4O2
• 平均质量: 252.3128
• 单一同位素质量: 252.1586259
• SMILES: n12nc(cc1CNCCC2)CNC(=O)COCC
• Canonical SMILES: CCOCC(=O)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C12H20N4O2/c1-2-18-9-12(17)14-7-10-6-11-8-13-4-3-5-16(11)15-10/h6,13H,2-5,7-9H2,1H3,(H,14,17)
• InChIKey: XAHRJVRHKPNTNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}acetamide
• IUPAC传统名: 2-ethoxy-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}acetamide
• 别名: 2-ethoxy-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: 13.25196
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.9089031
• LogD (pH = 7.4): -2.2804089
• Log P: -1.023336
• 摩尔折射率: 79.5803 cm^3
• 极化性: 26.34852 Å^3
• 极化表面积: 68.18 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: -1.39
• LOG S: -1.16
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 5