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

• ChemBase编号: 364120
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(nnn(c1)Cc1ccc(cc1)OC)C(=O)NCCc1cnccc1
• Canonical SMILES: COc1ccc(cc1)Cn1nnc(c1)C(=O)NCCc1cccnc1
• InChI: InChI=1S/C18H19N5O2/c1-25-16-6-4-15(5-7-16)12-23-13-17(21-22-23)18(24)20-10-8-14-3-2-9-19-11-14/h2-7,9,11,13H,8,10,12H2,1H3,(H,20,24)
• InChIKey: RJAOWCRIYRNYHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.718641
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7517688
• LogD (pH = 7.4): 1.8413365
• Log P: 1.8426604
• 摩尔折射率: 105.208 cm^3
• 极化性: 35.362877 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.01
• LOG S: -4.2
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6