2-chloro-N-{1-[1-(pentan-3-yl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide

• ChemBase编号: 518426
• 分子式: C20H27ClN4O
• 平均质量: 374.90758
• 单一同位素质量: 374.18733918
• SMILES: c1(n(ncc1)C1CCN(CC1)C(CC)CC)NC(=O)c1c(Cl)cccc1
• Canonical SMILES: CCC(N1CCC(CC1)n1nccc1NC(=O)c1ccccc1Cl)CC
• InChI: InChI=1S/C20H27ClN4O/c1-3-15(4-2)24-13-10-16(11-14-24)25-19(9-12-22-25)23-20(26)17-7-5-6-8-18(17)21/h5-9,12,15-16H,3-4,10-11,13-14H2,1-2H3,(H,23,26)
• InChIKey: OOHVIDPWSSQUIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.210129
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5878602
• LogD (pH = 7.4): 1.618408
• Log P: 4.0315604
• 摩尔折射率: 118.2195 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.74
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4