2-(adamantan-1-yl)-N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 660430
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: n1(ncnc1)c1ccc(CNC(=O)CC23CC4CC(C2)CC(C3)C4)cc1
• Canonical SMILES: O=C(CC12CC3CC(C2)CC(C1)C3)NCc1ccc(cc1)n1ncnc1
• InChI: InChI=1S/C21H26N4O/c26-20(11-21-8-16-5-17(9-21)7-18(6-16)10-21)23-12-15-1-3-19(4-2-15)25-14-22-13-24-25/h1-4,13-14,16-18H,5-12H2,(H,23,26)
• InChIKey: AJACBVAYWCVPAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(adamantan-1-yl)-N-{[4-(1,2,4-triazol-1-yl)phenyl]methyl}acetamide
• 别名: 2-(1-adamantyl)-N-[4-(1H-1,2,4-triazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.474236
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.852818
• LogD (pH = 7.4): 2.8529148
• Log P: 2.852916
• 摩尔折射率: 101.8048 cm^3
• 极化性: 39.48101 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 3.78
• LOG S: -4.99
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5