1-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 761812
• 分子式: C21H24FN5O
• 平均质量: 381.4465632
• 单一同位素质量: 381.19648863
• SMILES: c1(c(c2ccc(cc2)F)cn[nH]1)C1CN(C(=O)CCc2cn(nc2)C)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)CCc1cnn(c1)C
• InChI: InChI=1S/C21H24FN5O/c1-26-13-15(11-24-26)4-9-20(28)27-10-2-3-17(14-27)21-19(12-23-25-21)16-5-7-18(22)8-6-16/h5-8,11-13,17H,2-4,9-10,14H2,1H3,(H,23,25)
• InChIKey: YEAFVMNNVGDEAC-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}-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-{3-[4-(4-fluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-3-(1-methylpyrazol-4-yl)propan-1-one
• 别名: 3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]piperidine

理论计算性质

JChem

• Acid pKa: 14.369988
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3725674
• LogD (pH = 7.4): 2.3727348
• Log P: 2.372737
• 摩尔折射率: 118.1669 cm^3
• 极化性: 41.10558 Å^3
• 极化表面积: 66.81 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: 2.45
• LOG S: -4.07
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5