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

• ChemBase编号: 510747
• 分子式: C19H25ClN4O2
• 平均质量: 376.8804
• 单一同位素质量: 376.16660374
• SMILES: c1(n(ncc1)C1CCN(CC1)CC(O)CC)NC(=O)c1c(Cl)cccc1
• Canonical SMILES: CCC(CN1CCC(CC1)n1nccc1NC(=O)c1ccccc1Cl)O
• InChI: InChI=1S/C19H25ClN4O2/c1-2-15(25)13-23-11-8-14(9-12-23)24-18(7-10-21-24)22-19(26)16-5-3-4-6-17(16)20/h3-7,10,14-15,25H,2,8-9,11-13H2,1H3,(H,22,26)
• InChIKey: RYWADZMIYGDNCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.201149
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.763457
• LogD (pH = 7.4): 0.8056377
• Log P: 2.462128
• 摩尔折射率: 115.2392 cm^3
• 极化性: 39.556522 Å^3
• 极化表面积: 70.39 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: 2
• Log P: 2.62
• LOG S: -4.18
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6