1-[(2-fluorophenyl)methyl]-N-[1-(6-methoxynaphthalen-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 483393
• 分子式: C23H21FN4O2
• 平均质量: 404.4368432
• 单一同位素质量: 404.16485415
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)NC(c1cc2c(cc(cc2)OC)cc1)C
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(NC(=O)c1nnn(c1)Cc1ccccc1F)C
• InChI: InChI=1S/C23H21FN4O2/c1-15(16-7-8-18-12-20(30-2)10-9-17(18)11-16)25-23(29)22-14-28(27-26-22)13-19-5-3-4-6-21(19)24/h3-12,14-15H,13H2,1-2H3,(H,25,29)
• InChIKey: SYPCRYJMBZEZKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-N-[1-(6-methoxynaphthalen-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-N-[1-(6-methoxynaphthalen-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-fluorobenzyl)-N-[1-(6-methoxy-2-naphthyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.80442
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.320425
• LogD (pH = 7.4): 4.3204103
• Log P: 4.3204255
• 摩尔折射率: 123.6953 cm^3
• 极化性: 43.39627 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.0
• LOG S: -6.13
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5