1-{1-[(3-methoxyphenyl)methyl]-5-(pyridin-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidin-3-ol

• ChemBase编号: 328804
• 分子式: C26H31N5O3
• 平均质量: 461.55604
• 单一同位素质量: 461.24268988
• SMILES: c1(c2c(n(n1)Cc1cc(OC)ccc1)CCN(C2)Cc1cnccc1)C(=O)N1CC(O)CCC1
• Canonical SMILES: COc1cccc(c1)Cn1nc(c2c1CCN(C2)Cc1cccnc1)C(=O)N1CCCC(C1)O
• InChI: InChI=1S/C26H31N5O3/c1-34-22-8-2-5-19(13-22)16-31-24-9-12-29(15-20-6-3-10-27-14-20)18-23(24)25(28-31)26(33)30-11-4-7-21(32)17-30/h2-3,5-6,8,10,13-14,21,32H,4,7,9,11-12,15-18H2,1H3
• InChIKey: LESBEKHYHONGJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(3-methoxyphenyl)methyl]-5-(pyridin-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidin-3-ol
• IUPAC传统名: 1-{1-[(3-methoxyphenyl)methyl]-5-(pyridin-3-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidin-3-ol
• 别名: 1-{[1-(3-methoxybenzyl)-5-(3-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]carbonyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.8668
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.47969738
• LogD (pH = 7.4): 1.5434519
• Log P: 1.6065986
• 摩尔折射率: 142.3364 cm^3
• 极化性: 49.72713 Å^3
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.22
• LOG S: -3.43
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 5