2-({[3-(2-methoxyphenoxymethyl)-1-methyl-1H-1,2,4-triazol-5-yl]methyl}sulfanyl)pyrimidine

• ChemBase编号: 423978
• 分子式: C16H17N5O2S
• 平均质量: 343.40348
• 单一同位素质量: 343.11029581
• SMILES: n1c(n(nc1COc1c(OC)cccc1)C)CSc1ncccn1
• Canonical SMILES: COc1ccccc1OCc1nc(n(n1)C)CSc1ncccn1
• InChI: InChI=1S/C16H17N5O2S/c1-21-15(11-24-16-17-8-5-9-18-16)19-14(20-21)10-23-13-7-4-3-6-12(13)22-2/h3-9H,10-11H2,1-2H3
• InChIKey: IQBYKEZHXHOINN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.336194
• LogD (pH = 7.4): 2.3362663
• Log P: 2.336267
• 摩尔折射率: 104.6416 cm^3
• 极化性: 35.388832 Å^3
• 极化表面积: 74.95 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: 6
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.43
• 极化表面积: 74.95 Å^2
• 可自由旋转的化学键: 7