N-[2-(1,3-thiazol-4-yl)ethyl]-3-(1H-1,2,4-triazol-1-yl)adamantane-1-carboxamide

• ChemBase编号: 680528
• 分子式: C18H23N5OS
• 平均质量: 357.47312
• 单一同位素质量: 357.16233138
• SMILES: C12(n3ncnc3)CC3(C(=O)NCCc4ncsc4)CC(C2)CC(C1)C3
• Canonical SMILES: O=C(C12CC3CC(C1)CC(C2)(C3)n1cncn1)NCCc1cscn1
• InChI: InChI=1S/C18H23N5OS/c24-16(20-2-1-15-8-25-12-21-15)17-4-13-3-14(5-17)7-18(6-13,9-17)23-11-19-10-22-23/h8,10-14H,1-7,9H2,(H,20,24)
• InChIKey: LWVPFLOHAGENEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1,3-thiazol-4-yl)ethyl]-3-(1H-1,2,4-triazol-1-yl)adamantane-1-carboxamide
• IUPAC传统名: N-[2-(1,3-thiazol-4-yl)ethyl]-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide
• 别名: N-[2-(1,3-thiazol-4-yl)ethyl]-3-(1H-1,2,4-triazol-1-yl)-1-adamantanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.948895
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4157125
• LogD (pH = 7.4): 1.4162099
• Log P: 1.4162164
• 摩尔折射率: 106.6617 cm^3
• 极化性: 36.627132 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.1
• LOG S: -4.13
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5