1-{[1-(2-methoxyphenyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 570006
• 分子式: C18H17N7O2
• 平均质量: 363.37328
• 单一同位素质量: 363.14437282
• SMILES: n1(c(nc(n1)Cn1ncnc1)Cn1c(=O)cccc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1nc(nc1Cn1ccccc1=O)Cn1cncn1
• InChI: InChI=1S/C18H17N7O2/c1-27-15-7-3-2-6-14(15)25-17(11-23-9-5-4-8-18(23)26)21-16(22-25)10-24-13-19-12-20-24/h2-9,12-13H,10-11H2,1H3
• InChIKey: PLSCGACQQRWHHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2-methoxyphenyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{[2-(2-methoxyphenyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]methyl}pyridin-2-one
• 别名: 1-{[1-(2-methoxyphenyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl}pyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2869508
• LogD (pH = 7.4): 1.2871964
• Log P: 1.2871996
• 摩尔折射率: 113.0814 cm^3
• 极化性: 37.390076 Å^3
• 极化表面积: 90.96 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: 0.57
• LOG S: -2.34
• 极化表面积: 92.65 Å^2
• 可自由旋转的化学键: 6