N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carboxamide

• ChemBase编号: 405812
• 分子式: C20H18N6O2
• 平均质量: 374.39592
• 单一同位素质量: 374.14912385
• SMILES: n12c(nnn1)ccc(c2)C(=O)NCc1c(Oc2c(cccc2C)C)nccc1
• Canonical SMILES: O=C(c1ccc2n(c1)nnn2)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C20H18N6O2/c1-13-5-3-6-14(2)18(13)28-20-15(7-4-10-21-20)11-22-19(27)16-8-9-17-23-24-25-26(17)12-16/h3-10,12H,11H2,1-2H3,(H,22,27)
• InChIKey: HPCZNXHAXFNDGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carboxamide
• IUPAC传统名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carboxamide
• 别名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}tetrazolo[1,5-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.425166
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5055723
• LogD (pH = 7.4): 3.505636
• Log P: 3.5056372
• 摩尔折射率: 117.2183 cm^3
• 极化性: 38.778023 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: 2.13
• LOG S: -3.75
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 5