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

• ChemBase编号: 361786
• 分子式: C23H22N4O2
• 平均质量: 386.44638
• 单一同位素质量: 386.17427596
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)c1nnn(c1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C23H22N4O2/c1-29-20-11-9-17(10-12-20)13-14-24-23(28)22-16-27(26-25-22)15-19-7-4-6-18-5-2-3-8-21(18)19/h2-12,16H,13-15H2,1H3,(H,24,28)
• InChIKey: KCUMPRHHDLSFEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)ethyl]-1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(4-methoxyphenyl)ethyl]-1-(naphthalen-1-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(4-methoxyphenyl)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: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0498095
• LogD (pH = 7.4): 4.0497913
• Log P: 4.0498095
• 摩尔折射率: 123.8151 cm^3
• 极化性: 43.7629 Å^3
• 极化表面积: 69.04 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: 5
• 质子供体: 1
• Log P: 3.68
• LOG S: -5.73
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6