2-(adamantan-1-yl)-N-[1-(4-cyclopentyl-4H-1,2,4-triazol-3-yl)ethyl]acetamide

• ChemBase编号: 454232
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: c1(n(cnn1)C1CCCC1)C(NC(=O)CC12CC3CC(C1)CC(C2)C3)C
• Canonical SMILES: O=C(CC12CC3CC(C2)CC(C1)C3)NC(c1nncn1C1CCCC1)C
• InChI: InChI=1S/C21H32N4O/c1-14(20-24-22-13-25(20)18-4-2-3-5-18)23-19(26)12-21-9-15-6-16(10-21)8-17(7-15)11-21/h13-18H,2-12H2,1H3,(H,23,26)
• InChIKey: OZQDHLGWPLVYRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-N-[1-(4-cyclopentyl-4H-1,2,4-triazol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(adamantan-1-yl)-N-[1-(4-cyclopentyl-1,2,4-triazol-3-yl)ethyl]acetamide
• 别名: 2-(1-adamantyl)-N-[1-(4-cyclopentyl-4H-1,2,4-triazol-3-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.305642
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5948985
• LogD (pH = 7.4): 2.5950024
• Log P: 2.595004
• 摩尔折射率: 102.5708 cm^3
• 极化性: 39.464718 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: 3.52
• LOG S: -4.81
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5