3-phenyl-7-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine

• ChemBase编号: 498359
• 分子式: C19H17N7O
• 平均质量: 359.38458
• 单一同位素质量: 359.1494582
• SMILES: c1(nn2c(c1)nccc2)C(=O)N1CCc2n(c(nn2)c2ccccc2)CC1
• Canonical SMILES: O=C(c1nn2c(c1)nccc2)N1CCc2n(CC1)c(nn2)c1ccccc1
• InChI: InChI=1S/C19H17N7O/c27-19(15-13-17-20-8-4-9-26(17)23-15)24-10-7-16-21-22-18(25(16)12-11-24)14-5-2-1-3-6-14/h1-6,8-9,13H,7,10-12H2
• InChIKey: PYEAYXSAXMKNKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-7-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 3-phenyl-7-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 3-phenyl-7-(pyrazolo[1,5-a]pyrimidin-2-ylcarbonyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3693223
• LogD (pH = 7.4): 1.3694656
• Log P: 1.3694674
• 摩尔折射率: 122.1127 cm^3
• 极化性: 37.67087 Å^3
• 极化表面积: 81.21 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.07
• LOG S: -3.07
• 极化表面积: 81.21 Å^2
• 可自由旋转的化学键: 2