3-[(4H-1,2,4-triazol-4-yl)carbamoyl]adamantan-1-yl acetate

• ChemBase编号: 841507
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: C12(C(=O)Nn3cnnc3)CC3(OC(=O)C)CC(C1)CC(C2)C3
• Canonical SMILES: CC(=O)OC12CC3CC(C1)CC(C2)(C3)C(=O)Nn1cnnc1
• InChI: InChI=1S/C15H20N4O3/c1-10(20)22-15-5-11-2-12(6-15)4-14(3-11,7-15)13(21)18-19-8-16-17-9-19/h8-9,11-12H,2-7H2,1H3,(H,18,21)
• InChIKey: QGAAEXJSAFMXCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4H-1,2,4-triazol-4-yl)carbamoyl]adamantan-1-yl acetate
• IUPAC传统名: 3-[(1,2,4-triazol-4-yl)carbamoyl]adamantan-1-yl acetate
• 别名: 3-[(4H-1,2,4-triazol-4-ylamino)carbonyl]-1-adamantyl acetate

理论计算性质

JChem

• Acid pKa: 12.786694
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6352471
• LogD (pH = 7.4): -0.63521045
• Log P: -0.63520837
• 摩尔折射率: 80.0838 cm^3
• 极化性: 30.07368 Å^3
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.59
• LOG S: -1.92
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 4