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

• ChemBase编号: 511544
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)CN2CCCC2)CC1)c1c(C)cccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]ncc1c1ccccc1C)CN1CCCC1
• InChI: InChI=1S/C21H28N4O/c1-16-6-2-3-7-18(16)19-14-22-23-21(19)17-8-12-25(13-9-17)20(26)15-24-10-4-5-11-24/h2-3,6-7,14,17H,4-5,8-13,15H2,1H3,(H,22,23)
• InChIKey: WJKIQOFFNNPUKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.351174
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.23030469
• LogD (pH = 7.4): 1.5392929
• Log P: 2.292427
• 摩尔折射率: 105.8342 cm^3
• 极化性: 41.4077 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 3.47
• LOG S: -4.73
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4