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

• ChemBase编号: 724928
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: c1([nH]nc(c1)CNC(=O)CC12CC3CC(C1)CC(C2)C3)C1CC1
• Canonical SMILES: O=C(CC12CC3CC(C2)CC(C1)C3)NCc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C19H27N3O/c23-18(20-11-16-6-17(22-21-16)15-1-2-15)10-19-7-12-3-13(8-19)5-14(4-12)9-19/h6,12-15H,1-5,7-11H2,(H,20,23)(H,21,22)
• InChIKey: NOQZVWPLIQOWAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055926
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.462481
• LogD (pH = 7.4): 2.4626021
• Log P: 2.4626036
• 摩尔折射率: 89.7773 cm^3
• 极化性: 34.811424 Å^3
• 极化表面积: 57.78 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: 2
• 质子供体: 2
• Log P: 3.04
• LOG S: -4.08
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 5