5-[(2-hydroxy-5-methylphenyl)methyl]-N-phenyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 704705
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(nn2c(c1)CN(Cc1c(ccc(c1)C)O)CCC2)C(=O)Nc1ccccc1
• Canonical SMILES: Cc1ccc(c(c1)CN1CCCn2c(C1)cc(n2)C(=O)Nc1ccccc1)O
• InChI: InChI=1S/C22H24N4O2/c1-16-8-9-21(27)17(12-16)14-25-10-5-11-26-19(15-25)13-20(24-26)22(28)23-18-6-3-2-4-7-18/h2-4,6-9,12-13,27H,5,10-11,14-15H2,1H3,(H,23,28)
• InChIKey: NUFHJTTZPVNUIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-hydroxy-5-methylphenyl)methyl]-N-phenyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-[(2-hydroxy-5-methylphenyl)methyl]-N-phenyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-(2-hydroxy-5-methylbenzyl)-N-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.115734
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4263463
• LogD (pH = 7.4): 3.1010444
• Log P: 3.3530219
• 摩尔折射率: 123.0742 cm^3
• 极化性: 41.63816 Å^3
• 极化表面积: 70.39 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: 2.91
• LOG S: -3.85
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4