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

• ChemBase编号: 709881
• 分子式: C19H29N3O
• 平均质量: 315.45306
• 单一同位素质量: 315.23106256
• SMILES: n1n(cc(c1)CCCNC(=O)CC12CC3CC(C1)CC(C2)C3)C
• Canonical SMILES: O=C(CC12CC3CC(C2)CC(C1)C3)NCCCc1cnn(c1)C
• InChI: InChI=1S/C19H29N3O/c1-22-13-14(12-21-22)3-2-4-20-18(23)11-19-8-15-5-16(9-19)7-17(6-15)10-19/h12-13,15-17H,2-11H2,1H3,(H,20,23)
• InChIKey: XQZHKVNDRPRMDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.863142
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6146026
• LogD (pH = 7.4): 2.6147058
• Log P: 2.614707
• 摩尔折射率: 102.5284 cm^3
• 极化性: 35.539734 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.01
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6