N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 326927
• 分子式: C12H17N5OS2
• 平均质量: 311.42628
• 单一同位素质量: 311.08745219
• SMILES: n1(c(nnc1C)SCCNC(=O)c1nc(sc1)C)CC
• Canonical SMILES: CCn1c(SCCNC(=O)c2csc(n2)C)nnc1C
• InChI: InChI=1S/C12H17N5OS2/c1-4-17-8(2)15-16-12(17)19-6-5-13-11(18)10-7-20-9(3)14-10/h7H,4-6H2,1-3H3,(H,13,18)
• InChIKey: HJLMPPGGSJDPMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-2-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.6368885
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6939442
• LogD (pH = 7.4): 0.69439393
• Log P: 0.69439965
• 摩尔折射率: 83.0916 cm^3
• 极化性: 30.447493 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.5
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6