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

• ChemBase编号: 616582
• 分子式: C22H25FN4O2
• 平均质量: 396.4579032
• 单一同位素质量: 396.19615428
• SMILES: c1(n(ncc1)C1CCN(Cc2oc(cc2)CC)CC1)NC(=O)c1cc(F)ccc1
• Canonical SMILES: CCc1ccc(o1)CN1CCC(CC1)n1nccc1NC(=O)c1cccc(c1)F
• InChI: InChI=1S/C22H25FN4O2/c1-2-19-6-7-20(29-19)15-26-12-9-18(10-13-26)27-21(8-11-24-27)25-22(28)16-4-3-5-17(23)14-16/h3-8,11,14,18H,2,9-10,12-13,15H2,1H3,(H,25,28)
• InChIKey: GXVBEILWXVWSIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-fluorobenzamide
• IUPAC传统名: N-(2-{1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl}pyrazol-3-yl)-3-fluorobenzamide
• 别名: N-(1-{1-[(5-ethyl-2-furyl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)-3-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 13.0711775
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6239174
• LogD (pH = 7.4): 2.3980875
• Log P: 3.2585933
• 摩尔折射率: 122.0929 cm^3
• 极化性: 41.250717 Å^3
• 极化表面积: 63.3 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: 5
• 质子供体: 1
• Log P: 3.39
• LOG S: -5.81
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 5