3-{[2-(4-methoxynaphthalen-1-yl)-1H-imidazol-1-yl]methyl}-4-propyl-4H-1,2,4-triazole

• ChemBase编号: 460717
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: c1(n(Cc2n(cnn2)CCC)ccn1)c1c2c(c(cc1)OC)cccc2
• Canonical SMILES: CCCn1cnnc1Cn1ccnc1c1ccc(c2c1cccc2)OC
• InChI: InChI=1S/C20H21N5O/c1-3-11-25-14-22-23-19(25)13-24-12-10-21-20(24)17-8-9-18(26-2)16-7-5-4-6-15(16)17/h4-10,12,14H,3,11,13H2,1-2H3
• InChIKey: JSCCEJURQILLGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(4-methoxynaphthalen-1-yl)-1H-imidazol-1-yl]methyl}-4-propyl-4H-1,2,4-triazole
• IUPAC传统名: 3-{[2-(4-methoxynaphthalen-1-yl)imidazol-1-yl]methyl}-4-propyl-1,2,4-triazole
• 别名: 3-{[2-(4-methoxy-1-naphthyl)-1H-imidazol-1-yl]methyl}-4-propyl-4H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2142043
• LogD (pH = 7.4): 2.7395475
• Log P: 2.756752
• 摩尔折射率: 113.2044 cm^3
• 极化性: 40.191727 Å^3
• 极化表面积: 57.76 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: 0
• Log P: 3.27
• LOG S: -4.53
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 6