N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-hydroxybenzamide

• ChemBase编号: 502238
• 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)c1cc(O)ccc1)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: Oc1cccc(c1)C(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1
• InChI: InChI=1S/C20H24N4O3/c25-18-7-2-6-15(10-18)19(26)21-12-16-11-17-13-23(8-3-9-24(17)22-16)20(27)14-4-1-5-14/h2,6-7,10-11,14,25H,1,3-5,8-9,12-13H2,(H,21,26)
• InChIKey: CGLNWIODPYATPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-hydroxybenzamide
• IUPAC传统名: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-hydroxybenzamide
• 别名: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-3-hydroxybenzamide

理论计算性质

JChem

• Acid pKa: 8.823993
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1786605
• LogD (pH = 7.4): 1.1629395
• Log P: 1.1788938
• 摩尔折射率: 112.5958 cm^3
• 极化性: 38.35461 Å^3
• 极化表面积: 87.46 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: 4
• 质子供体: 2
• Log P: 0.96
• LOG S: -2.13
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 4