N-{1-[1-(2-amino-2-methylpropanoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-fluorobenzamide

• ChemBase编号: 709482
• 分子式: C19H24FN5O2
• 平均质量: 373.4245632
• 单一同位素质量: 373.19140325
• SMILES: c1(n(ncc1)C1CCN(C(=O)C(N)(C)C)CC1)NC(=O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)Nc1ccnn1C1CCN(CC1)C(=O)C(N)(C)C
• InChI: InChI=1S/C19H24FN5O2/c1-19(2,21)18(27)24-10-7-15(8-11-24)25-16(6-9-22-25)23-17(26)13-4-3-5-14(20)12-13/h3-6,9,12,15H,7-8,10-11,21H2,1-2H3,(H,23,26)
• InChIKey: AYJYBFZDRAPFRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2-amino-2-methylpropanoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-fluorobenzamide
• IUPAC传统名: N-{2-[1-(2-amino-2-methylpropanoyl)piperidin-4-yl]pyrazol-3-yl}-3-fluorobenzamide
• 别名: 3-fluoro-N-{1-[1-(2-methylalanyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide

理论计算性质

JChem

• Acid pKa: 13.071186
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7245339
• LogD (pH = 7.4): -0.19701464
• Log P: 1.0560844
• 摩尔折射率: 112.2538 cm^3
• 极化性: 38.027664 Å^3
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.45
• LOG S: -3.16
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 4