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

• ChemBase编号: 847810
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: n1[nH]c(cc1CNC(=O)CC12CC3CC(C1)CC(C2)C3)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C18H27N3O2/c1-23-11-16-5-15(20-21-16)10-19-17(22)9-18-6-12-2-13(7-18)4-14(3-12)8-18/h5,12-14H,2-4,6-11H2,1H3,(H,19,22)(H,20,21)
• InChIKey: QOXVXNBWOUEGCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.77895
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6350121
• LogD (pH = 7.4): 1.6350328
• Log P: 1.6350509
• 摩尔折射率: 88.8788 cm^3
• 极化性: 34.47374 Å^3
• 极化表面积: 67.01 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: 2
• Log P: 2.1
• LOG S: -3.31
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 6