2-methoxy-3-[3-(3-methoxyphenoxymethyl)-1-methyl-1H-1,2,4-triazol-5-yl]pyridine

• ChemBase编号: 703984
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: c1(nc(nn1C)COc1cc(OC)ccc1)c1c(nccc1)OC
• Canonical SMILES: COc1cccc(c1)OCc1nn(c(n1)c1cccnc1OC)C
• InChI: InChI=1S/C17H18N4O3/c1-21-16(14-8-5-9-18-17(14)23-3)19-15(20-21)11-24-13-7-4-6-12(10-13)22-2/h4-10H,11H2,1-3H3
• InChIKey: KFHKWEYLRDJBLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-3-[3-(3-methoxyphenoxymethyl)-1-methyl-1H-1,2,4-triazol-5-yl]pyridine
• IUPAC传统名: 2-methoxy-3-[5-(3-methoxyphenoxymethyl)-2-methyl-1,2,4-triazol-3-yl]pyridine
• 别名: 2-methoxy-3-{3-[(3-methoxyphenoxy)methyl]-1-methyl-1H-1,2,4-triazol-5-yl}pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.7249284
• LogD (pH = 7.4): 2.7250762
• Log P: 2.725078
• 摩尔折射率: 110.9066 cm^3
• 极化性: 34.549603 Å^3
• 极化表面积: 71.29 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: 6
• 质子供体: 0
• Log P: 2.58
• LOG S: -3.78
• 极化表面积: 71.29 Å^2
• 可自由旋转的化学键: 6