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

• ChemBase编号: 550668
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(nn2c(c1)CN(C(=O)C1(COC)CCC1)CCC2)C(=O)Nc1ccccc1
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCCn2c(C1)cc(n2)C(=O)Nc1ccccc1
• InChI: InChI=1S/C21H26N4O3/c1-28-15-21(9-5-10-21)20(27)24-11-6-12-25-17(14-24)13-18(23-25)19(26)22-16-7-3-2-4-8-16/h2-4,7-8,13H,5-6,9-12,14-15H2,1H3,(H,22,26)
• InChIKey: ZTEYLIHWZZPLOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(methoxymethyl)cyclobutanecarbonyl]-N-phenyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-[1-(methoxymethyl)cyclobutanecarbonyl]-N-phenyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-{[1-(methoxymethyl)cyclobutyl]carbonyl}-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: 12.552907
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9983019
• LogD (pH = 7.4): 1.9982996
• Log P: 1.9983026
• 摩尔折射率: 118.7378 cm^3
• 极化性: 40.470425 Å^3
• 极化表面积: 76.46 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: 4
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.99
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5