2-{3-[3-(2-methylpyridin-4-yl)phenyl]-1H-pyrazol-1-yl}-1-(piperidin-1-yl)ethan-1-one

• ChemBase编号: 663439
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: n1n(CC(=O)N2CCCCC2)ccc1c1cc(c2cc(ncc2)C)ccc1
• Canonical SMILES: O=C(N1CCCCC1)Cn1ccc(n1)c1cccc(c1)c1ccnc(c1)C
• InChI: InChI=1S/C22H24N4O/c1-17-14-19(8-10-23-17)18-6-5-7-20(15-18)21-9-13-26(24-21)16-22(27)25-11-3-2-4-12-25/h5-10,13-15H,2-4,11-12,16H2,1H3
• InChIKey: PVSXWGVABZNKNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[3-(2-methylpyridin-4-yl)phenyl]-1H-pyrazol-1-yl}-1-(piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-{3-[3-(2-methylpyridin-4-yl)phenyl]pyrazol-1-yl}-1-(piperidin-1-yl)ethanone
• 别名: 2-methyl-4-(3-{1-[2-oxo-2-(1-piperidinyl)ethyl]-1H-pyrazol-3-yl}phenyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5521371
• LogD (pH = 7.4): 2.9547942
• Log P: 2.9638636
• 摩尔折射率: 117.1386 cm^3
• 极化性: 43.340054 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 3.7
• LOG S: -4.99
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4