2-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-1H-indole

• ChemBase编号: 636802
• 分子式: C24H24N4O
• 平均质量: 384.47356
• 单一同位素质量: 384.19501141
• SMILES: c1(C(=O)N2CC(c3c(c4ccc(cc4)C)cn[nH]3)CCC2)[nH]c2c(c1)cccc2
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C24H24N4O/c1-16-8-10-17(11-9-16)20-14-25-27-23(20)19-6-4-12-28(15-19)24(29)22-13-18-5-2-3-7-21(18)26-22/h2-3,5,7-11,13-14,19,26H,4,6,12,15H2,1H3,(H,25,27)
• InChIKey: WMMBGWBGUGYVNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-1H-indole
• IUPAC传统名: 2-{3-[4-(4-methylphenyl)-2H-pyrazol-3-yl]piperidine-1-carbonyl}-1H-indole
• 别名: 2-({3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}carbonyl)-1H-indole

理论计算性质

JChem

• Acid pKa: 12.325654
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.909559
• LogD (pH = 7.4): 3.90962
• Log P: 3.9096255
• 摩尔折射率: 116.3999 cm^3
• 极化性: 46.043316 Å^3
• 极化表面积: 64.78 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: 2
• 质子供体: 2
• Log P: 3.07
• LOG S: -4.62
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 3