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

• ChemBase编号: 668225
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c1(c([nH]nc1)C1CCN(Cc2n(cc(c2)C(=O)C)C)CC1)c1c(C)cccc1
• Canonical SMILES: Cn1cc(cc1CN1CCC(CC1)c1[nH]ncc1c1ccccc1C)C(=O)C
• InChI: InChI=1S/C23H28N4O/c1-16-6-4-5-7-21(16)22-13-24-25-23(22)18-8-10-27(11-9-18)15-20-12-19(17(2)28)14-26(20)3/h4-7,12-14,18H,8-11,15H2,1-3H3,(H,24,25)
• InChIKey: GDCAIBBMJQRQQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-methyl-5-({4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)-1H-pyrrol-3-yl]ethan-1-one
• IUPAC传统名: 1-[1-methyl-5-({4-[4-(2-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}methyl)pyrrol-3-yl]ethanone
• 别名: 1-[1-methyl-5-({4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)-1H-pyrrol-3-yl]ethanone

理论计算性质

JChem

• Acid pKa: 14.458974
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0946014
• LogD (pH = 7.4): 2.799406
• Log P: 3.2739186
• 摩尔折射率: 115.1414 cm^3
• 极化性: 44.454834 Å^3
• 极化表面积: 53.92 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: 2.79
• LOG S: -3.32
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 5