5-{2-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl}-1-phenyl-1H-1,2,3-triazole

• ChemBase编号: 564020
• 分子式: C17H18N6O
• 平均质量: 322.36442
• 单一同位素质量: 322.15420923
• SMILES: c1(n(nnc1)c1ccccc1)C(=O)N1Cc2n(nc(c2)C)CCC1
• Canonical SMILES: Cc1nn2c(c1)CN(CCC2)C(=O)c1cnnn1c1ccccc1
• InChI: InChI=1S/C17H18N6O/c1-13-10-15-12-21(8-5-9-22(15)19-13)17(24)16-11-18-20-23(16)14-6-3-2-4-7-14/h2-4,6-7,10-11H,5,8-9,12H2,1H3
• InChIKey: GSBZCTUEPCFYSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl}-1-phenyl-1H-1,2,3-triazole
• IUPAC传统名: 5-{2-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl}-1-phenyl-1,2,3-triazole
• 别名: 2-methyl-5-[(1-phenyl-1H-1,2,3-triazol-5-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): 0.98753756
• LogD (pH = 7.4): 0.9883114
• Log P: 0.9883213
• 摩尔折射率: 102.4074 cm^3
• 极化性: 34.169655 Å^3
• 极化表面积: 68.84 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: 4
• 质子供体: 0
• Log P: 1.38
• LOG S: -2.73
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 2