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

• ChemBase编号: 817641
• 分子式: C14H14N4O2S
• 平均质量: 302.35156
• 单一同位素质量: 302.08374671
• SMILES: n1(c(n[nH]c1=O)Cc1nc(cs1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(n[nH]c1=O)Cc1scc(n1)C
• InChI: InChI=1S/C14H14N4O2S/c1-9-8-21-13(15-9)7-12-16-17-14(19)18(12)10-4-3-5-11(6-10)20-2/h3-6,8H,7H2,1-2H3,(H,17,19)
• InChIKey: HNSAAVOSZPLRKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.101768
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1658332
• LogD (pH = 7.4): 2.1582525
• Log P: 2.1661525
• 摩尔折射率: 78.3021 cm^3
• 极化性: 29.880602 Å^3
• 极化表面积: 66.82 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: 4
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.42
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 4