1-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-4-methylpentane-1,2-dione

• ChemBase编号: 608873
• 分子式: C20H24FN3O2
• 平均质量: 357.4218632
• 单一同位素质量: 357.18525524
• SMILES: c1(c(c2ccc(cc2)F)cn[nH]1)C1CN(C(=O)C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C(=O)N1CCCC(C1)c1[nH]ncc1c1ccc(cc1)F)C
• InChI: InChI=1S/C20H24FN3O2/c1-13(2)10-18(25)20(26)24-9-3-4-15(12-24)19-17(11-22-23-19)14-5-7-16(21)8-6-14/h5-8,11,13,15H,3-4,9-10,12H2,1-2H3,(H,22,23)
• InChIKey: YEOGHUDVWOHHCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-4-methylpentane-1,2-dione
• IUPAC传统名: 1-{3-[4-(4-fluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-4-methylpentane-1,2-dione
• 别名: 1-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-4-methyl-1-oxopentan-2-one

理论计算性质

JChem

• Acid pKa: 14.36998
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3872454
• LogD (pH = 7.4): 3.3873107
• Log P: 3.3873117
• 摩尔折射率: 99.0631 cm^3
• 极化性: 38.54166 Å^3
• 极化表面积: 66.06 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: 3
• 质子供体: 1
• Log P: 2.57
• LOG S: -4.0
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 5