2-(methoxymethyl)-6-{1-[(3-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-yl}pyridine

• ChemBase编号: 501270
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: c1(n(ncn1)Cc1cc(OC)ccc1)c1nc(COC)ccc1
• Canonical SMILES: COCc1cccc(n1)c1ncnn1Cc1cccc(c1)OC
• InChI: InChI=1S/C17H18N4O2/c1-22-11-14-6-4-8-16(20-14)17-18-12-19-21(17)10-13-5-3-7-15(9-13)23-2/h3-9,12H,10-11H2,1-2H3
• InChIKey: WLCXQEGSGAUCHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methoxymethyl)-6-{1-[(3-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-yl}pyridine
• IUPAC传统名: 2-(methoxymethyl)-6-{2-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-yl}pyridine
• 别名: 2-[1-(3-methoxybenzyl)-1H-1,2,4-triazol-5-yl]-6-(methoxymethyl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4315844
• LogD (pH = 7.4): 2.4315848
• Log P: 2.4315848
• 摩尔折射率: 108.8289 cm^3
• 极化性: 33.874886 Å^3
• 极化表面积: 62.06 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: 0
• Log P: 1.93
• LOG S: -3.11
• 极化表面积: 62.06 Å^2
• 可自由旋转的化学键: 6