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

• ChemBase编号: 723045
• 分子式: C15H23N5OS2
• 平均质量: 353.50602
• 单一同位素质量: 353.13440238
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCCSc1n(c(nn1)C)CC
• Canonical SMILES: CCn1c(SCCNC(=O)c2sc(nc2C)C(C)C)nnc1C
• InChI: InChI=1S/C15H23N5OS2/c1-6-20-11(5)18-19-15(20)22-8-7-16-13(21)12-10(4)17-14(23-12)9(2)3/h9H,6-8H2,1-5H3,(H,16,21)
• InChIKey: AZZUDVYUKGHMLE-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}-4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-2-isopropyl-4-methyl-1,3-thiazole-5-carboxamide
• 别名: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-2-isopropyl-4-methyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.861557
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8153707
• LogD (pH = 7.4): 1.8158745
• Log P: 1.815881
• 摩尔折射率: 97.0406 cm^3
• 极化性: 35.860966 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.81
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7