4-[(3-methoxyphenyl)methyl]-3-(3-methylthiophen-2-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 844573
• 分子式: C15H15N3O2S
• 平均质量: 301.3635
• 单一同位素质量: 301.08849774
• SMILES: n1(c(n[nH]c1=O)c1c(ccs1)C)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)Cn1c(=O)[nH]nc1c1sccc1C
• InChI: InChI=1S/C15H15N3O2S/c1-10-6-7-21-13(10)14-16-17-15(19)18(14)9-11-4-3-5-12(8-11)20-2/h3-8H,9H2,1-2H3,(H,17,19)
• InChIKey: HMUGCFNREXHKHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-methoxyphenyl)methyl]-3-(3-methylthiophen-2-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-[(3-methoxyphenyl)methyl]-5-(3-methylthiophen-2-yl)-2H-1,2,4-triazol-3-one
• 别名: 4-(3-methoxybenzyl)-5-(3-methyl-2-thienyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.643178
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5110679
• LogD (pH = 7.4): 3.5088093
• Log P: 3.5110967
• 摩尔折射率: 81.7397 cm^3
• 极化性: 30.735613 Å^3
• 极化表面积: 53.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.62
• LOG S: -4.49
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 4