N-(1-{1-[(1-ethyl-1H-indol-3-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-phenylacetamide

• ChemBase编号: 448655
• 分子式: C27H31N5O
• 平均质量: 441.56794
• 单一同位素质量: 441.25286064
• SMILES: c1(cn(c2c1cccc2)CC)CN1CCC(n2c(NC(=O)Cc3ccccc3)ccn2)CC1
• Canonical SMILES: CCn1cc(c2c1cccc2)CN1CCC(CC1)n1nccc1NC(=O)Cc1ccccc1
• InChI: InChI=1S/C27H31N5O/c1-2-31-20-22(24-10-6-7-11-25(24)31)19-30-16-13-23(14-17-30)32-26(12-15-28-32)29-27(33)18-21-8-4-3-5-9-21/h3-12,15,20,23H,2,13-14,16-19H2,1H3,(H,29,33)
• InChIKey: WVWAHUOFGJRPGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(1-ethyl-1H-indol-3-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-phenylacetamide
• IUPAC传统名: N-(2-{1-[(1-ethylindol-3-yl)methyl]piperidin-4-yl}pyrazol-3-yl)-2-phenylacetamide
• 别名: N-(1-{1-[(1-ethyl-1H-indol-3-yl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 13.4099865
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7684626
• LogD (pH = 7.4): 2.3386946
• Log P: 3.9929724
• 摩尔折射率: 144.5951 cm^3
• 极化性: 51.817078 Å^3
• 极化表面积: 55.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.05
• LOG S: -7.15
• 极化表面积: 55.09 Å^2
• 可自由旋转的化学键: 6