3-(1H-1,2,4-triazol-1-yl)-N-{2-[(trifluoromethyl)sulfanyl]ethyl}adamantane-1-carboxamide

• ChemBase编号: 682766
• 分子式: C16H21F3N4OS
• 平均质量: 374.4243496
• 单一同位素质量: 374.13881697
• SMILES: C12(n3ncnc3)CC3(C(=O)NCCSC(F)(F)F)CC(C2)CC(C1)C3
• Canonical SMILES: O=C(C12CC3CC(C1)CC(C2)(C3)n1cncn1)NCCSC(F)(F)F
• InChI: InChI=1S/C16H21F3N4OS/c17-16(18,19)25-2-1-21-13(24)14-4-11-3-12(5-14)7-15(6-11,8-14)23-10-20-9-22-23/h9-12H,1-8H2,(H,21,24)
• InChIKey: QRCUPPQNZAUOOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.813673
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.847129
• LogD (pH = 7.4): 2.847341
• Log P: 2.847344
• 摩尔折射率: 100.016 cm^3
• 极化性: 33.541695 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.97
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6