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

• ChemBase编号: 737420
• 分子式: C27H30N6O2
• 平均质量: 470.5661
• 单一同位素质量: 470.24302423
• SMILES: c12c(nn(c1CCN(C2)Cc1n(ccc1)c1cnccc1)CCO)C(=O)NC(c1ccccc1)C
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)Cc1cccn1c1cccnc1)C(=O)NC(c1ccccc1)C
• InChI: InChI=1S/C27H30N6O2/c1-20(21-7-3-2-4-8-21)29-27(35)26-24-19-31(14-11-25(24)33(30-26)15-16-34)18-23-10-6-13-32(23)22-9-5-12-28-17-22/h2-10,12-13,17,20,34H,11,14-16,18-19H2,1H3,(H,29,35)
• InChIKey: AJOZBFDDSYAKSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-hydroxyethyl)-N-(1-phenylethyl)-5-{[1-(pyridin-3-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-(pyridin-3-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-(3-pyridinyl)-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: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9102644
• LogD (pH = 7.4): 2.2671661
• Log P: 2.3731241
• 摩尔折射率: 157.814 cm^3
• 极化性: 52.233265 Å^3
• 极化表面积: 88.21 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: 7
• 质子供体: 2
• Log P: 2.52
• LOG S: -5.12
• 极化表面积: 88.21 Å^2
• 可自由旋转的化学键: 8