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

• ChemBase编号: 690241
• 分子式: C12H12N4O2S
• 平均质量: 276.31428
• 单一同位素质量: 276.06809664
• SMILES: n1(c(n[nH]c1=O)Cc1nc(cs1)C)Cc1occc1
• Canonical SMILES: Cc1csc(n1)Cc1n[nH]c(=O)n1Cc1ccco1
• InChI: InChI=1S/C12H12N4O2S/c1-8-7-19-11(13-8)5-10-14-15-12(17)16(10)6-9-3-2-4-18-9/h2-4,7H,5-6H2,1H3,(H,15,17)
• InChIKey: UJFJTRVUXDBXOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(furan-2-ylmethyl)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-(furan-2-ylmethyl)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-2H-1,2,4-triazol-3-one
• 别名: 4-(2-furylmethyl)-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: 9.412791
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4503171
• LogD (pH = 7.4): 1.4467027
• Log P: 1.450585
• 摩尔折射率: 69.0648 cm^3
• 极化性: 26.138815 Å^3
• 极化表面积: 70.73 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: 1.64
• LOG S: -2.61
• 极化表面积: 76.71 Å^2
• 可自由旋转的化学键: 4