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

• ChemBase编号: 570882
• 分子式: C16H19N5O2S2
• 平均质量: 377.48436
• 单一同位素质量: 377.09801687
• SMILES: n1c(scc1CCNC(=O)c1oc(cc1)CSc1[nH]cnn1)C(C)C
• Canonical SMILES: O=C(c1ccc(o1)CSc1nnc[nH]1)NCCc1csc(n1)C(C)C
• InChI: InChI=1S/C16H19N5O2S2/c1-10(2)15-20-11(7-24-15)5-6-17-14(22)13-4-3-12(23-13)8-25-16-18-9-19-21-16/h3-4,7,9-10H,5-6,8H2,1-2H3,(H,17,22)(H,18,19,21)
• InChIKey: LMZROWPZJDFBDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(propan-2-yl)-1,3-thiazol-4-yl]ethyl}-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC传统名: N-[2-(2-isopropyl-1,3-thiazol-4-yl)ethyl]-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• 别名: N-[2-(2-isopropyl-1,3-thiazol-4-yl)ethyl]-5-[(4H-1,2,4-triazol-3-ylthio)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 8.83421
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7928838
• LogD (pH = 7.4): 1.7803317
• Log P: 1.7944804
• 摩尔折射率: 100.1608 cm^3
• 极化性: 37.05926 Å^3
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.11
• LOG S: -2.9
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 8