1-(adamantan-1-yl)-4-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)piperazine

• ChemBase编号: 392922
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: c1([nH]nc(c1C)CC)C(=O)N1CCN(C23CC4CC(C3)CC(C2)C4)CC1
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1CCN(CC1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C21H32N4O/c1-3-18-14(2)19(23-22-18)20(26)24-4-6-25(7-5-24)21-11-15-8-16(12-21)10-17(9-15)13-21/h15-17H,3-13H2,1-2H3,(H,22,23)
• InChIKey: YWWJGUBLMHIRQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(adamantan-1-yl)-4-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)piperazine
• IUPAC传统名: 1-(adamantan-1-yl)-4-(5-ethyl-4-methyl-2H-pyrazole-3-carbonyl)piperazine
• 别名: 1-(1-adamantyl)-4-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]piperazine

理论计算性质

JChem

• Acid pKa: 11.702702
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.25631943
• LogD (pH = 7.4): 1.4447105
• Log P: 2.7792768
• 摩尔折射率: 104.4212 cm^3
• 极化性: 39.73719 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 2.58
• LOG S: -4.0
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3