6-(4-{4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}piperidine-1-carbonyl)-1H-indole

• ChemBase编号: 424263
• 分子式: C24H21F3N4O
• 平均质量: 438.4449496
• 单一同位素质量: 438.16674597
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)c2cc3[nH]ccc3cc2)CC1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]cc2)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H21F3N4O/c25-24(26,27)19-3-1-2-17(12-19)20-14-29-30-22(20)16-7-10-31(11-8-16)23(32)18-5-4-15-6-9-28-21(15)13-18/h1-6,9,12-14,16,28H,7-8,10-11H2,(H,29,30)
• InChIKey: OLIQMNHEVBLMIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-{4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}piperidine-1-carbonyl)-1H-indole
• IUPAC传统名: 6-(4-{4-[3-(trifluoromethyl)phenyl]-2H-pyrazol-3-yl}piperidine-1-carbonyl)-1H-indole
• 别名: 6-[(4-{4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}-1-piperidinyl)carbonyl]-1H-indole

理论计算性质

JChem

• Acid pKa: 14.108842
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.3124285
• LogD (pH = 7.4): 4.312494
• Log P: 4.3124948
• 摩尔折射率: 117.5537 cm^3
• 极化性: 45.09523 Å^3
• 极化表面积: 64.78 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: 2
• 质子供体: 2
• Log P: 3.92
• LOG S: -7.99
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 3