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

• ChemBase编号: 426931
• 分子式: C18H18N6O3
• 平均质量: 366.37392
• 单一同位素质量: 366.14403847
• SMILES: c1(n(nnc1)c1ccccc1)C(=O)N1Cc2n(nc(c2)C(=O)OC)CCC1
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)c1cnnn1c1ccccc1
• InChI: InChI=1S/C18H18N6O3/c1-27-18(26)15-10-14-12-22(8-5-9-23(14)20-15)17(25)16-11-19-21-24(16)13-6-3-2-4-7-13/h2-4,6-7,10-11H,5,8-9,12H2,1H3
• InChIKey: IWKXDDWGTSEEBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(1-phenyl-1H-1,2,3-triazole-5-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-(3-phenyl-1,2,3-triazole-4-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: 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-2-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.046278
• LogD (pH = 7.4): 1.0462784
• Log P: 1.0462784
• 摩尔折射率: 109.4692 cm^3
• 极化性: 36.887627 Å^3
• 极化表面积: 95.14 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: 6
• 质子供体: 0
• Log P: 1.47
• LOG S: -3.13
• 极化表面积: 95.14 Å^2
• 可自由旋转的化学键: 4