2-(adamantan-1-yl)-N-(2-hydroxyethyl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]acetamide

• ChemBase编号: 406568
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)CC12CC3CC(C2)CC(C1)C3)CCO
• Canonical SMILES: OCCN(C(=O)CC12CC3CC(C2)CC(C1)C3)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C21H33N3O2/c1-14-19(15(2)23(3)22-14)13-24(4-5-25)20(26)12-21-9-16-6-17(10-21)8-18(7-16)11-21/h16-18,25H,4-13H2,1-3H3
• InChIKey: IOGQBHHNSMYPPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-N-(2-hydroxyethyl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]acetamide
• IUPAC传统名: 2-(adamantan-1-yl)-N-(2-hydroxyethyl)-N-[(trimethylpyrazol-4-yl)methyl]acetamide
• 别名: 2-(1-adamantyl)-N-(2-hydroxyethyl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.573569
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7439102
• LogD (pH = 7.4): 1.7459567
• Log P: 1.7459828
• 摩尔折射率: 114.1026 cm^3
• 极化性: 39.685852 Å^3
• 极化表面积: 58.36 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: 2.54
• LOG S: -3.99
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6