methyl 5-[3-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase编号: 457090
• 分子式: C13H17N7O3
• 平均质量: 319.31918
• 单一同位素质量: 319.13928744
• SMILES: c1(nn2c(c1)CN(C(=O)CCn1nnnc1)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)CCn1cnnn1
• InChI: InChI=1S/C13H17N7O3/c1-23-13(22)11-7-10-8-18(4-2-5-20(10)15-11)12(21)3-6-19-9-14-16-17-19/h7,9H,2-6,8H2,1H3
• InChIKey: XBFFBUSWHNIYIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[3-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-[3-(1,2,3,4-tetrazol-1-yl)propanoyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-[3-(1H-tetrazol-1-yl)propanoyl]-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): -1.1417867
• LogD (pH = 7.4): -1.1417863
• Log P: -1.1417863
• 摩尔折射率: 103.8774 cm^3
• 极化性: 29.784004 Å^3
• 极化表面积: 108.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.71
• LOG S: -2.23
• 极化表面积: 108.03 Å^2
• 可自由旋转的化学键: 5