1-(1-{5-benzyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}azetidin-3-yl)-1H-pyrazole

• ChemBase编号: 672282
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: c1(nn2c(c1)CN(Cc1ccccc1)CCC2)C(=O)N1CC(n2nccc2)C1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CCC2)Cc1ccccc1)N1CC(C1)n1cccn1
• InChI: InChI=1S/C21H24N6O/c28-21(25-15-19(16-25)26-10-4-8-22-26)20-12-18-14-24(9-5-11-27(18)23-20)13-17-6-2-1-3-7-17/h1-4,6-8,10,12,19H,5,9,11,13-16H2
• InChIKey: VNHBWJAVGFIPMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{5-benzyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}azetidin-3-yl)-1H-pyrazole
• IUPAC传统名: 1-(1-{5-benzyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}azetidin-3-yl)pyrazole
• 别名: 5-benzyl-2-{[3-(1H-pyrazol-1-yl)azetidin-1-yl]carbonyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.042890675
• LogD (pH = 7.4): 1.4905376
• Log P: 1.6770775
• 摩尔折射率: 130.084 cm^3
• 极化性: 40.692333 Å^3
• 极化表面积: 59.19 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: 0
• Log P: 1.4
• LOG S: -3.14
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 4