N-[(2-ethoxypyridin-3-yl)methyl]-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide

• ChemBase编号: 774238
• 分子式: C15H20N6O2
• 平均质量: 316.3583
• 单一同位素质量: 316.16477391
• SMILES: c12n(nnn1)CCCCC2C(=O)NCc1c(nccc1)OCC
• Canonical SMILES: CCOc1ncccc1CNC(=O)C1CCCCn2c1nnn2
• InChI: InChI=1S/C15H20N6O2/c1-2-23-15-11(6-5-8-16-15)10-17-14(22)12-7-3-4-9-21-13(12)18-19-20-21/h5-6,8,12H,2-4,7,9-10H2,1H3,(H,17,22)
• InChIKey: NQPZTSQQPTUDLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethoxypyridin-3-yl)methyl]-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• IUPAC传统名: N-[(2-ethoxypyridin-3-yl)methyl]-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• 别名: N-[(2-ethoxypyridin-3-yl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide

理论计算性质

JChem

• Acid pKa: 14.677681
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0431128
• LogD (pH = 7.4): 1.0437162
• Log P: 1.043724
• 摩尔折射率: 97.0642 cm^3
• 极化性: 31.799341 Å^3
• 极化表面积: 94.82 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: 6
• 质子供体: 1
• Log P: -0.08
• LOG S: -2.75
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 5