1-[4-(adamantan-1-yl)piperazin-1-yl]-2-(5-methyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 430431
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: C12(N3CCN(C(=O)Cn4nccc4C)CC3)CC3CC(C2)CC(C1)C3
• Canonical SMILES: O=C(N1CCN(CC1)C12CC3CC(C2)CC(C1)C3)Cn1nccc1C
• InChI: InChI=1S/C20H30N4O/c1-15-2-3-21-24(15)14-19(25)22-4-6-23(7-5-22)20-11-16-8-17(12-20)10-18(9-16)13-20/h2-3,16-18H,4-14H2,1H3
• InChIKey: HGTHPFKUELMAKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(adamantan-1-yl)piperazin-1-yl]-2-(5-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[4-(adamantan-1-yl)piperazin-1-yl]-2-(5-methylpyrazol-1-yl)ethanone
• 别名: 1-(1-adamantyl)-4-[(5-methyl-1H-pyrazol-1-yl)acetyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4678591
• LogD (pH = 7.4): 0.18506543
• Log P: 1.657586
• 摩尔折射率: 109.4782 cm^3
• 极化性: 38.182972 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.05
• LOG S: -4.3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3