1-(adamantan-1-yl)-4-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperazine

• ChemBase编号: 559850
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: c1(cc(n[nH]1)C(C)C)C(=O)N1CCN(C23CC4CC(C3)CC(C2)C4)CC1
• Canonical SMILES: CC(c1cc([nH]n1)C(=O)N1CCN(CC1)C12CC3CC(C2)CC(C1)C3)C
• InChI: InChI=1S/C21H32N4O/c1-14(2)18-10-19(23-22-18)20(26)24-3-5-25(6-4-24)21-11-15-7-16(12-21)9-17(8-15)13-21/h10,14-17H,3-9,11-13H2,1-2H3,(H,22,23)
• InChIKey: BYICMQYUPINCRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.758326
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.20150805
• LogD (pH = 7.4): 1.508104
• Log P: 2.565957
• 摩尔折射率: 103.9545 cm^3
• 极化性: 39.813564 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: 2.47
• LOG S: -3.91
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3