3-(1-methyl-1H-pyrazol-4-yl)-1-{4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 778909
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)CCc2cn(nc2)C)CC1)c1c(C)cccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]ncc1c1ccccc1C)CCc1cnn(c1)C
• InChI: InChI=1S/C22H27N5O/c1-16-5-3-4-6-19(16)20-14-23-25-22(20)18-9-11-27(12-10-18)21(28)8-7-17-13-24-26(2)15-17/h3-6,13-15,18H,7-12H2,1-2H3,(H,23,25)
• InChIKey: UPOAHIYACWYUAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrazol-4-yl)-1-{4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 1-{4-[4-(2-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-3-(1-methylpyrazol-4-yl)propan-1-one
• 别名: 4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]-1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]piperidine

理论计算性质

JChem

• LogD (pH = 7.4): 2.7018974
• Log P: 2.7018998
• 摩尔折射率: 123.0905 cm^3
• 极化性: 43.231525 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
• Acid pKa: 14.351174
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.70173

Provided by Chembridge

• Log P: 2.96
• LOG S: -4.48
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1