N-(2-methoxyethyl)-N-(naphthalen-1-ylmethyl)-1-phenyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 613370
• 分子式: C23H22N4O2
• 平均质量: 386.44638
• 单一同位素质量: 386.17427596
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N(Cc1c2c(ccc1)cccc2)CCOC
• Canonical SMILES: COCCN(C(=O)c1nnn(c1)c1ccccc1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C23H22N4O2/c1-29-15-14-26(16-19-10-7-9-18-8-5-6-13-21(18)19)23(28)22-17-27(25-24-22)20-11-3-2-4-12-20/h2-13,17H,14-16H2,1H3
• InChIKey: JJFYMLWDCXGJKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-(naphthalen-1-ylmethyl)-1-phenyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-N-(naphthalen-1-ylmethyl)-1-phenyl-1,2,3-triazole-4-carboxamide
• 别名: N-(2-methoxyethyl)-N-(1-naphthylmethyl)-1-phenyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0290055
• LogD (pH = 7.4): 4.0290055
• Log P: 4.0290055
• 摩尔折射率: 113.3828 cm^3
• 极化性: 44.55024 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 3.05
• LOG S: -4.62
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7