3-fluoro-N-(1-{1-[6-(propan-2-yl)pyridazin-3-yl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide

• ChemBase编号: 582944
• 分子式: C22H25FN6O
• 平均质量: 408.4719032
• 单一同位素质量: 408.20738767
• SMILES: c1(n(ncc1)C1CCN(c2nnc(cc2)C(C)C)CC1)NC(=O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)Nc1ccnn1C1CCN(CC1)c1ccc(nn1)C(C)C
• InChI: InChI=1S/C22H25FN6O/c1-15(2)19-6-7-21(27-26-19)28-12-9-18(10-13-28)29-20(8-11-24-29)25-22(30)16-4-3-5-17(23)14-16/h3-8,11,14-15,18H,9-10,12-13H2,1-2H3,(H,25,30)
• InChIKey: XTIGIMCTDQJOME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-(1-{1-[6-(propan-2-yl)pyridazin-3-yl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide
• IUPAC传统名: 3-fluoro-N-{2-[1-(6-isopropylpyridazin-3-yl)piperidin-4-yl]pyrazol-3-yl}benzamide
• 别名: 3-fluoro-N-{1-[1-(6-isopropylpyridazin-3-yl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide

理论计算性质

JChem

• Acid pKa: 13.07117
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3959732
• LogD (pH = 7.4): 3.4145741
• Log P: 3.4148173
• 摩尔折射率: 127.727 cm^3
• 极化性: 42.222893 Å^3
• 极化表面积: 75.94 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: 1
• Log P: 2.83
• LOG S: -4.59
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5