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

• ChemBase编号: 469912
• 分子式: C24H26N4
• 平均质量: 370.49004
• 单一同位素质量: 370.21574685
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(Cc2[nH]c3c(c2)cccc3)CCC1
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C24H26N4/c1-17-8-10-18(11-9-17)22-14-25-27-24(22)20-6-4-12-28(15-20)16-21-13-19-5-2-3-7-23(19)26-21/h2-3,5,7-11,13-14,20,26H,4,6,12,15-16H2,1H3,(H,25,27)
• InChIKey: CWBQOLAOYLAVSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.43127
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.2654393
• LogD (pH = 7.4): 2.7572036
• Log P: 4.5530295
• 摩尔折射率: 116.0708 cm^3
• 极化性: 46.587082 Å^3
• 极化表面积: 47.71 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: 4.67
• LOG S: -6.12
• 极化表面积: 47.71 Å^2
• 可自由旋转的化学键: 4