methyl 5-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase编号: 380296
• 分子式: C16H21N7O3
• 平均质量: 359.38304
• 单一同位素质量: 359.17058757
• SMILES: c12C(C(=O)N3Cc4n(nc(c4)C(=O)OC)CCC3)CCCCn1nnn2
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)C1CCCCn2c1nnn2
• InChI: InChI=1S/C16H21N7O3/c1-26-16(25)13-9-11-10-21(6-4-8-22(11)18-13)15(24)12-5-2-3-7-23-14(12)17-19-20-23/h9,12H,2-8,10H2,1H3
• InChIKey: RGHADVKWSZUKNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-(6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-9-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): 0.11710127
• LogD (pH = 7.4): 0.117101505
• Log P: 0.117101505
• 摩尔折射率: 115.9231 cm^3
• 极化性: 34.466034 Å^3
• 极化表面积: 108.03 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: 1.45
• LOG S: -3.06
• 极化表面积: 108.03 Å^2
• 可自由旋转的化学键: 3