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

• ChemBase编号: 823944
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: c1(n(ncc1)C1CCN(CC1)CC1CCC1)NC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)Nc1ccnn1C1CCN(CC1)CC1CCC1
• InChI: InChI=1S/C18H30N4O/c1-18(2,3)17(23)20-16-7-10-19-22(16)15-8-11-21(12-9-15)13-14-5-4-6-14/h7,10,14-15H,4-6,8-9,11-13H2,1-3H3,(H,20,23)
• InChIKey: CROKKDNTZNGRCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.378534
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.635097
• LogD (pH = 7.4): 0.54453635
• Log P: 2.7795959
• 摩尔折射率: 104.7742 cm^3
• 极化性: 35.945652 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.08
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5