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

• ChemBase编号: 471731
• 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(ccc1)c1cnccc1)CCOC)C(=O)NCc1cnccc1
• Canonical SMILES: COCCn1nc(c2c1CCN(C2)Cc1cccn1c1cccnc1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C26H29N7O2/c1-35-14-13-33-24-8-12-31(18-22-7-4-11-32(22)21-6-3-10-28-17-21)19-23(24)25(30-33)26(34)29-16-20-5-2-9-27-15-20/h2-7,9-11,15,17H,8,12-14,16,18-19H2,1H3,(H,29,34)
• InChIKey: CQYUSFKDMZKILE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-5-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}-N-(pyridin-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(2-methoxyethyl)-5-{[1-(pyridin-3-yl)pyrrol-2-yl]methyl}-N-(pyridin-3-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(2-methoxyethyl)-N-(3-pyridinylmethyl)-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: 14.016072
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.15343224
• LogD (pH = 7.4): 1.2750207
• Log P: 1.3820031
• 摩尔折射率: 155.9895 cm^3
• 极化性: 51.405754 Å^3
• 极化表面积: 90.1 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.33
• LOG S: -4.21
• 极化表面积: 90.1 Å^2
• 可自由旋转的化学键: 8