N-[(4-ethoxyphenyl)methyl]-N-(2-methoxyethyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide

• ChemBase编号: 580745
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c12n(ccc(C(=O)N(Cc3ccc(cc3)OCC)CCOC)c1)cnn2
• Canonical SMILES: COCCN(C(=O)c1ccn2c(c1)nnc2)Cc1ccc(cc1)OCC
• InChI: InChI=1S/C19H22N4O3/c1-3-26-17-6-4-15(5-7-17)13-22(10-11-25-2)19(24)16-8-9-23-14-20-21-18(23)12-16/h4-9,12,14H,3,10-11,13H2,1-2H3
• InChIKey: PBABCAFVRLXFJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethoxyphenyl)methyl]-N-(2-methoxyethyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide
• IUPAC传统名: N-[(4-ethoxyphenyl)methyl]-N-(2-methoxyethyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide
• 别名: N-(4-ethoxybenzyl)-N-(2-methoxyethyl)[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.973445
• LogD (pH = 7.4): 0.97372097
• Log P: 0.9737245
• 摩尔折射率: 101.8923 cm^3
• 极化性: 37.265926 Å^3
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.15
• LOG S: -2.77
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 8