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

• ChemBase编号: 770428
• 分子式: C15H15N5O3
• 平均质量: 313.3113
• 单一同位素质量: 313.11748937
• SMILES: c12n(nnn1)ccc(c2)C(=O)NCc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1cccc(c1OC)CNC(=O)c1ccn2c(c1)nnn2
• InChI: InChI=1S/C15H15N5O3/c1-22-12-5-3-4-11(14(12)23-2)9-16-15(21)10-6-7-20-13(8-10)17-18-19-20/h3-8H,9H2,1-2H3,(H,16,21)
• InChIKey: FHJLKVLGMKLCMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.360025
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2863795
• LogD (pH = 7.4): 1.2863791
• Log P: 1.2863796
• 摩尔折射率: 95.6649 cm^3
• 极化性: 30.903505 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: 0.78
• LOG S: -2.15
• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 5