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

• ChemBase编号: 615407
• 分子式: C9H12N4OS
• 平均质量: 224.28278
• 单一同位素质量: 224.07318202
• SMILES: n1(c(n[nH]c1=O)Cc1nc(cs1)C)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)Cc1scc(n1)C
• InChI: InChI=1S/C9H12N4OS/c1-3-13-7(11-12-9(13)14)4-8-10-6(2)5-15-8/h5H,3-4H2,1-2H3,(H,12,14)
• InChIKey: IBTJPAOOROQNKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-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: 9.9814205
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0224411
• LogD (pH = 7.4): 1.021619
• Log P: 1.0226732
• 摩尔折射率: 56.8099 cm^3
• 极化性: 21.497965 Å^3
• 极化表面积: 57.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.22
• LOG S: -1.88
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 3