1-(2-hydroxyethyl)-N-(1-phenylethyl)-5-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 641679
• 分子式: C26H29N7O2
• 平均质量: 471.55416
• 单一同位素质量: 471.2382732
• SMILES: c12c(nn(c1CCN(C2)Cc1n(c2ncccn2)ccc1)CCO)C(=O)NC(c1ccccc1)C
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)Cc1cccn1c1ncccn1)C(=O)NC(c1ccccc1)C
• InChI: InChI=1S/C26H29N7O2/c1-19(20-7-3-2-4-8-20)29-25(35)24-22-18-31(14-10-23(22)33(30-24)15-16-34)17-21-9-5-13-32(21)26-27-11-6-12-28-26/h2-9,11-13,19,34H,10,14-18H2,1H3,(H,29,35)
• InChIKey: PXYDKCSLUKTWBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-hydroxyethyl)-N-(1-phenylethyl)-5-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(2-hydroxyethyl)-N-(1-phenylethyl)-5-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(2-hydroxyethyl)-N-(1-phenylethyl)-5-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.166885
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1714373
• LogD (pH = 7.4): 2.2755237
• Log P: 2.3460722
• 摩尔折射率: 156.5812 cm^3
• 极化性: 50.680218 Å^3
• 极化表面积: 101.1 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 1.57
• LOG S: -5.28
• 极化表面积: 101.1 Å^2
• 可自由旋转的化学键: 8