1-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]-4-(3-methylphenoxy)piperidine

• ChemBase编号: 771125
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N1CCC(Oc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)OC1CCN(CC1)C(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C21H24N4O2/c1-15-5-3-6-17(13-15)27-16-8-11-25(12-9-16)21(26)19-14-18(22-23-19)20-7-4-10-24(20)2/h3-7,10,13-14,16H,8-9,11-12H2,1-2H3,(H,22,23)
• InChIKey: ZKNQHHIZQFROIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]-4-(3-methylphenoxy)piperidine
• IUPAC传统名: 4-(3-methylphenoxy)-1-[5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carbonyl]piperidine
• 别名: 4-(3-methylphenoxy)-1-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]carbonyl}piperidine

理论计算性质

JChem

• Acid pKa: 9.3481
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.917622
• LogD (pH = 7.4): 2.9129455
• Log P: 2.917693
• 摩尔折射率: 105.8173 cm^3
• 极化性: 40.905453 Å^3
• 极化表面积: 63.15 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: 2.03
• LOG S: -3.59
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 4