N-{1-[1-(adamantan-2-yl)piperidin-4-yl]-1H-pyrazol-5-yl}-2,2-dimethylpropanamide

• ChemBase编号: 655253
• 分子式: C23H36N4O
• 平均质量: 384.55814
• 单一同位素质量: 384.28891179
• SMILES: c1(n(ncc1)C1CCN(C2C3CC4CC2CC(C3)C4)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)Nc1ccnn1C1CCN(CC1)C1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C23H36N4O/c1-23(2,3)22(28)25-20-4-7-24-27(20)19-5-8-26(9-6-19)21-17-11-15-10-16(13-17)14-18(21)12-15/h4,7,15-19,21H,5-6,8-14H2,1-3H3,(H,25,28)
• InChIKey: ULFYZMNBPFVSIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(adamantan-2-yl)piperidin-4-yl]-1H-pyrazol-5-yl}-2,2-dimethylpropanamide
• IUPAC传统名: N-{2-[1-(adamantan-2-yl)piperidin-4-yl]pyrazol-3-yl}-2,2-dimethylpropanamide
• 别名: N-{1-[1-(2-adamantyl)-4-piperidinyl]-1H-pyrazol-5-yl}-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 13.379183
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.23955692
• LogD (pH = 7.4): 0.7041041
• Log P: 3.7302523
• 摩尔折射率: 123.6814 cm^3
• 极化性: 43.697273 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.38
• LOG S: -5.5
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4