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

• ChemBase编号: 468313
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(nn2c(c1)CN(C(=O)C1OCCCC1)CCC2)C(=O)Nc1ccccc1
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)C(=O)Nc1ccccc1)C1CCCCO1
• InChI: InChI=1S/C20H24N4O3/c25-19(21-15-7-2-1-3-8-15)17-13-16-14-23(10-6-11-24(16)22-17)20(26)18-9-4-5-12-27-18/h1-3,7-8,13,18H,4-6,9-12,14H2,(H,21,25)
• InChIKey: FURXGOZNGLYSEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(oxane-2-carbonyl)-N-phenyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-(oxane-2-carbonyl)-N-phenyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N-phenyl-5-(tetrahydro-2H-pyran-2-ylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.5529
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7437685
• LogD (pH = 7.4): 1.743766
• Log P: 1.7437689
• 摩尔折射率: 114.0514 cm^3
• 极化性: 38.633636 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.81
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 3