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

• ChemBase编号: 788757
• 分子式: C17H21ClN4O2
• 平均质量: 348.82724
• 单一同位素质量: 348.13530361
• SMILES: c1(n(ncc1)C1CCN(CC1)CCO)NC(=O)c1c(Cl)cccc1
• Canonical SMILES: OCCN1CCC(CC1)n1nccc1NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C17H21ClN4O2/c18-15-4-2-1-3-14(15)17(24)20-16-5-8-19-22(16)13-6-9-21(10-7-13)11-12-23/h1-5,8,13,23H,6-7,9-12H2,(H,20,24)
• InChIKey: KXHDRGHCAOWFNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.208156
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3959857
• LogD (pH = 7.4): 0.34511644
• Log P: 1.5230305
• 摩尔折射率: 106.2964 cm^3
• 极化性: 35.884693 Å^3
• 极化表面积: 70.39 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: 2
• Log P: 1.74
• LOG S: -3.23
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5