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

• ChemBase编号: 355326
• 分子式: C15H15N7O3
• 平均质量: 341.3247
• 单一同位素质量: 341.12363738
• SMILES: n12c(C(=O)N3Cc4n(nc(c4)C(=O)OC)CCC3)cccc2nnn1
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)c1cccc2n1nnn2
• InChI: InChI=1S/C15H15N7O3/c1-25-15(24)11-8-10-9-20(6-3-7-21(10)17-11)14(23)12-4-2-5-13-16-18-19-22(12)13/h2,4-5,8H,3,6-7,9H2,1H3
• InChIKey: DVFKWFHTQFWJAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[1,2,3,4]tetrazolo[1,5-a]pyridine-5-carbonyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-{[1,2,3,4]tetrazolo[1,5-a]pyridine-5-carbonyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-(tetrazolo[1,5-a]pyridin-5-ylcarbonyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.17102225
• LogD (pH = 7.4): 0.17102252
• Log P: 0.17102252
• 摩尔折射率: 110.8433 cm^3
• 极化性: 32.006336 Å^3
• 极化表面积: 107.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.09
• LOG S: -3.08
• 极化表面积: 107.51 Å^2
• 可自由旋转的化学键: 3