2-(adamantan-1-yl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]acetamide

• ChemBase编号: 640902
• 分子式: C18H27N3O
• 平均质量: 301.42648
• 单一同位素质量: 301.2154125
• SMILES: c1(c([nH]nc1C)C)CNC(=O)CC12CC3CC(C1)CC(C2)C3
• Canonical SMILES: O=C(CC12CC3CC(C2)CC(C1)C3)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H27N3O/c1-11-16(12(2)21-20-11)10-19-17(22)9-18-6-13-3-14(7-18)5-15(4-13)8-18/h13-15H,3-10H2,1-2H3,(H,19,22)(H,20,21)
• InChIKey: XWMQIXQLKSFLPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.946762
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.0859048
• LogD (pH = 7.4): 2.088697
• Log P: 2.0887327
• 摩尔折射率: 87.6976 cm^3
• 极化性: 33.618324 Å^3
• 极化表面积: 57.78 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: 2
• 质子供体: 2
• Log P: 2.77
• LOG S: -3.76
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4