N-[2-(3-fluorophenyl)ethyl]-1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 793880
• 分子式: C22H19FN4O
• 平均质量: 374.4108632
• 单一同位素质量: 374.15428947
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)NCCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CCNC(=O)c1nnn(c1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C22H19FN4O/c23-19-9-3-5-16(13-19)11-12-24-22(28)21-15-27(26-25-21)14-18-8-4-7-17-6-1-2-10-20(17)18/h1-10,13,15H,11-12,14H2,(H,24,28)
• InChIKey: IRCMORFUBMUCEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.7186165
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3501825
• LogD (pH = 7.4): 4.3501644
• Log P: 4.350183
• 摩尔折射率: 117.5683 cm^3
• 极化性: 40.88072 Å^3
• 极化表面积: 59.81 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: 4
• 质子供体: 1
• Log P: 3.9
• LOG S: -6.24
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6