2-ethoxy-4-{[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]methyl}phenol

• ChemBase编号: 822017
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(nn2c(c1)CN(Cc1cc(c(cc1)O)OCC)CCC2)C(=O)N1CCCC1
• Canonical SMILES: CCOc1cc(ccc1O)CN1CCCn2c(C1)cc(n2)C(=O)N1CCCC1
• InChI: InChI=1S/C21H28N4O3/c1-2-28-20-12-16(6-7-19(20)26)14-23-8-5-11-25-17(15-23)13-18(22-25)21(27)24-9-3-4-10-24/h6-7,12-13,26H,2-5,8-11,14-15H2,1H3
• InChIKey: JEANYNAXFIAZLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-4-{[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]methyl}phenol
• IUPAC传统名: 2-ethoxy-4-{[2-(pyrrolidine-1-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]methyl}phenol
• 别名: 2-ethoxy-4-{[2-(pyrrolidin-1-ylcarbonyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.915989
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8612438
• LogD (pH = 7.4): 1.8126317
• Log P: 1.8606232
• 摩尔折射率: 120.1241 cm^3
• 极化性: 41.105488 Å^3
• 极化表面积: 70.83 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: 5
• 质子供体: 1
• Log P: 1.38
• LOG S: -3.18
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 5