4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]-1-[(2S)-1-methylpyrrolidine-2-carbonyl]piperidine

• ChemBase编号: 515279
• 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)[C@H]2N(CCC2)C)CC1)c1cc(ccc1)C
• Canonical SMILES: CN1CCC[C@H]1C(=O)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)C
• InChI: InChI=1S/C21H28N4O/c1-15-5-3-6-17(13-15)18-14-22-23-20(18)16-8-11-25(12-9-16)21(26)19-7-4-10-24(19)2/h3,5-6,13-14,16,19H,4,7-12H2,1-2H3,(H,22,23)/t19-/m0/s1
• InChIKey: ATUSEVLVQMRDQG-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]-1-[(2S)-1-methylpyrrolidine-2-carbonyl]piperidine
• IUPAC传统名: 4-[4-(3-methylphenyl)-2H-pyrazol-3-yl]-1-[(2S)-1-methylpyrrolidine-2-carbonyl]piperidine
• 别名: 4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]-1-(1-methyl-L-prolyl)piperidine

理论计算性质

JChem

• Acid pKa: 14.289852
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.043696348
• LogD (pH = 7.4): 1.7276866
• Log P: 2.5043833
• 摩尔折射率: 105.5795 cm^3
• 极化性: 41.407887 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.25
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3