1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-{2-[(3-methoxyphenyl)methyl]-3H-imidazo[4,5-b]pyridin-3-yl}piperidine

• ChemBase编号: 725754
• 分子式: C26H28N6O2
• 平均质量: 456.53952
• 单一同位素质量: 456.22737417
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CCC(n2c(nc3c2nccc3)Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)Cc1nc2c(n1C1CCN(CC1)C(=O)c1n[nH]c3c1CCC3)nccc2
• InChI: InChI=1S/C26H28N6O2/c1-34-19-6-2-5-17(15-19)16-23-28-22-9-4-12-27-25(22)32(23)18-10-13-31(14-11-18)26(33)24-20-7-3-8-21(20)29-30-24/h2,4-6,9,12,15,18H,3,7-8,10-11,13-14,16H2,1H3,(H,29,30)
• InChIKey: RKOLZFXFNDHSAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-{2-[(3-methoxyphenyl)methyl]-3H-imidazo[4,5-b]pyridin-3-yl}piperidine
• IUPAC传统名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-{2-[(3-methoxyphenyl)methyl]imidazo[4,5-b]pyridin-3-yl}piperidine
• 别名: 2-(3-methoxybenzyl)-3-[1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-4-piperidinyl]-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• Acid pKa: 13.9475765
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0018606
• LogD (pH = 7.4): 3.0023847
• Log P: 3.0023913
• 摩尔折射率: 129.9076 cm^3
• 极化性: 49.326565 Å^3
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.22
• LOG S: -6.26
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 4