3-ethyl-5-hydroxy-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]adamantane-1-carboxamide

• ChemBase编号: 689862
• 分子式: C17H26N4O2S
• 平均质量: 350.47894
• 单一同位素质量: 350.17764709
• SMILES: C12(C(=O)NCCSc3ncn[nH]3)CC3(CC(C1)(CC(C2)C3)CC)O
• Canonical SMILES: CCC12CC3CC(C1)(O)CC(C2)(C3)C(=O)NCCSc1[nH]ncn1
• InChI: InChI=1S/C17H26N4O2S/c1-2-15-5-12-6-16(8-15,10-17(23,7-12)9-15)13(22)18-3-4-24-14-19-11-20-21-14/h11-12,23H,2-10H2,1H3,(H,18,22)(H,19,20,21)
• InChIKey: KDWZMEUZKRPLKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-5-hydroxy-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]adamantane-1-carboxamide
• IUPAC传统名: 3-ethyl-5-hydroxy-N-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]adamantane-1-carboxamide
• 别名: 3-ethyl-5-hydroxy-N-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]adamantane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 7.407513
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6928585
• LogD (pH = 7.4): 1.4111075
• Log P: 1.6980852
• 摩尔折射率: 95.2513 cm^3
• 极化性: 36.62094 Å^3
• 极化表面积: 90.9 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: 3
• Log P: 2.29
• LOG S: -3.71
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 6