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

• ChemBase编号: 533750
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c12n(nc(c1)CNC(=O)c1cc(c(cc1)O)C)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)c1ccc(c(c1)C)O)C1CCC1
• InChI: InChI=1S/C21H26N4O3/c1-14-10-16(6-7-19(14)26)20(27)22-12-17-11-18-13-24(8-3-9-25(18)23-17)21(28)15-4-2-5-15/h6-7,10-11,15,26H,2-5,8-9,12-13H2,1H3,(H,22,27)
• InChIKey: VDMQPHUPUCWTTE-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)-4-hydroxy-3-methylbenzamide
• IUPAC传统名: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4-hydroxy-3-methylbenzamide
• 别名: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-4-hydroxy-3-methylbenzamide

理论计算性质

JChem

• Acid pKa: 8.840211
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6920892
• LogD (pH = 7.4): 1.6769288
• Log P: 1.6923152
• 摩尔折射率: 117.637 cm^3
• 极化性: 40.115486 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: 1.41
• LOG S: -2.61
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 4