2-(adamantan-1-yl)-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]acetamide

• ChemBase编号: 779780
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: c1(n(ncc1)C)C(NC(=O)CC12CC3CC(C1)CC(C2)C3)COC
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C19H29N3O2/c1-22-17(3-4-20-22)16(12-24-2)21-18(23)11-19-8-13-5-14(9-19)7-15(6-13)10-19/h3-4,13-16H,5-12H2,1-2H3,(H,21,23)
• InChIKey: HPZBUJKVGBLQCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.030139
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8141689
• LogD (pH = 7.4): 1.8142678
• Log P: 1.8142699
• 摩尔折射率: 103.7636 cm^3
• 极化性: 36.23666 Å^3
• 极化表面积: 56.15 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: 2.3
• LOG S: -3.58
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6