2-chloro-N-{1-[1-(2,2-dimethylpropyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide

• ChemBase编号: 502500
• 分子式: C20H27ClN4O
• 平均质量: 374.90758
• 单一同位素质量: 374.18733918
• SMILES: c1(n(ncc1)C1CCN(CC(C)(C)C)CC1)NC(=O)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1ccccc1Cl)Nc1ccnn1C1CCN(CC1)CC(C)(C)C
• InChI: InChI=1S/C20H27ClN4O/c1-20(2,3)14-24-12-9-15(10-13-24)25-18(8-11-22-25)23-19(26)16-6-4-5-7-17(16)21/h4-8,11,15H,9-10,12-14H2,1-3H3,(H,23,26)
• InChIKey: HPEWCRLVHRRXBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.210014
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4670657
• LogD (pH = 7.4): 1.7998136
• Log P: 3.8354366
• 摩尔折射率: 118.1464 cm^3
• 极化性: 40.760983 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: 4
• 质子供体: 1
• Log P: 2.99
• LOG S: -5.11
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5