1-[(4-methoxyphenyl)methyl]-N-(pyridin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 515965
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: c1(nnn(c1)Cc1ccc(cc1)OC)C(=O)NCc1ccncc1
• Canonical SMILES: COc1ccc(cc1)Cn1nnc(c1)C(=O)NCc1ccncc1
• InChI: InChI=1S/C17H17N5O2/c1-24-15-4-2-14(3-5-15)11-22-12-16(20-21-22)17(23)19-10-13-6-8-18-9-7-13/h2-9,12H,10-11H2,1H3,(H,19,23)
• InChIKey: XPWUTYYBMMZUNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methoxyphenyl)methyl]-N-(pyridin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(4-methoxyphenyl)methyl]-N-(pyridin-4-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-(4-methoxybenzyl)-N-(4-pyridinylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 1.5523571
• Log P: 1.5539993
• 摩尔折射率: 100.453 cm^3
• 极化性: 33.523846 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.659928
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.444315

Provided by Chembridge

• Log P: 0.88
• LOG S: -3.71
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1