N-[(2,4-dimethoxyphenyl)methyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carboxamide

• ChemBase编号: 541535
• 分子式: C15H15N5O3
• 平均质量: 313.3113
• 单一同位素质量: 313.11748937
• SMILES: n12c(nnn1)ccc(c2)C(=O)NCc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)c1ccc2n(c1)nnn2
• InChI: InChI=1S/C15H15N5O3/c1-22-12-5-3-10(13(7-12)23-2)8-16-15(21)11-4-6-14-17-18-19-20(14)9-11/h3-7,9H,8H2,1-2H3,(H,16,21)
• InChIKey: XLBVAEMAQQBILD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dimethoxyphenyl)methyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carboxamide
• IUPAC传统名: N-[(2,4-dimethoxyphenyl)methyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carboxamide
• 别名: N-(2,4-dimethoxybenzyl)tetrazolo[1,5-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.524288
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2863795
• LogD (pH = 7.4): 1.2863792
• Log P: 1.2863796
• 摩尔折射率: 95.6649 cm^3
• 极化性: 30.900024 Å^3
• 极化表面积: 90.64 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: 0.75
• LOG S: -2.12
• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 5