N-[(2-ethoxypyridin-3-yl)methyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide

• ChemBase编号: 359519
• 分子式: C14H14N6O2
• 平均质量: 298.29996
• 单一同位素质量: 298.11782372
• SMILES: c12n(nnn1)ccc(c2)C(=O)NCc1c(nccc1)OCC
• Canonical SMILES: CCOc1ncccc1CNC(=O)c1ccn2c(c1)nnn2
• InChI: InChI=1S/C14H14N6O2/c1-2-22-14-11(4-3-6-15-14)9-16-13(21)10-5-7-20-12(8-10)17-18-19-20/h3-8H,2,9H2,1H3,(H,16,21)
• InChIKey: RCLWKYIDSHTUHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethoxypyridin-3-yl)methyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• IUPAC传统名: N-[(2-ethoxypyridin-3-yl)methyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• 别名: N-[(2-ethoxypyridin-3-yl)methyl]tetrazolo[1,5-a]pyridine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.308112
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1770327
• LogD (pH = 7.4): 1.1776357
• Log P: 1.1776439
• 摩尔折射率: 92.1069 cm^3
• 极化性: 29.331085 Å^3
• 极化表面积: 94.3 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: 0.68
• LOG S: -1.96
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 5