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

• ChemBase编号: 420506
• 分子式: C22H21N5O2
• 平均质量: 387.43444
• 单一同位素质量: 387.16952494
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)NCCCOc1cnccc1
• Canonical SMILES: O=C(c1nnn(c1)Cc1cccc2c1cccc2)NCCCOc1cccnc1
• InChI: InChI=1S/C22H21N5O2/c28-22(24-12-5-13-29-19-9-4-11-23-14-19)21-16-27(26-25-21)15-18-8-3-7-17-6-1-2-10-20(17)18/h1-4,6-11,14,16H,5,12-13,15H2,(H,24,28)
• InChIKey: YPPDEYSVXRZQSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.721821
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6108253
• LogD (pH = 7.4): 2.6796927
• Log P: 2.6806836
• 摩尔折射率: 121.245 cm^3
• 极化性: 42.855682 Å^3
• 极化表面积: 81.93 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: 6
• 质子供体: 1
• Log P: 3.04
• LOG S: -5.17
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 8