1-(2-phenylethyl)-N-[3-(pyridin-3-yloxy)propyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 372612
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)NCCCOc1cnccc1
• Canonical SMILES: O=C(c1nnn(c1)CCc1ccccc1)NCCCOc1cccnc1
• InChI: InChI=1S/C19H21N5O2/c25-19(21-11-5-13-26-17-8-4-10-20-14-17)18-15-24(23-22-18)12-9-16-6-2-1-3-7-16/h1-4,6-8,10,14-15H,5,9,11-13H2,(H,21,25)
• InChIKey: JLYFQEZFWVAGOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-phenylethyl)-N-[3-(pyridin-3-yloxy)propyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-phenylethyl)-N-[3-(pyridin-3-yloxy)propyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-phenylethyl)-N-[3-(3-pyridinyloxy)propyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.730882
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9100097
• LogD (pH = 7.4): 1.9788775
• Log P: 1.9798679
• 摩尔折射率: 109.5498 cm^3
• 极化性: 37.130882 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.2
• LOG S: -4.9
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 9