5-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]-1-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 742301
• 分子式: C27H34N6O2
• 平均质量: 474.59786
• 单一同位素质量: 474.27432436
• SMILES: c12c(nn(c1CCN(C2)C/C=C/c1ccc(N(C)C)cc1)CCOC)C(=O)NCc1cnccc1
• Canonical SMILES: COCCn1nc(c2c1CCN(C2)C/C=C/c1ccc(cc1)N(C)C)C(=O)NCc1cccnc1
• InChI: InChI=1S/C27H34N6O2/c1-31(2)23-10-8-21(9-11-23)7-5-14-32-15-12-25-24(20-32)26(30-33(25)16-17-35-3)27(34)29-19-22-6-4-13-28-18-22/h4-11,13,18H,12,14-17,19-20H2,1-3H3,(H,29,34)/b7-5+
• InChIKey: XGQKONSHSKXNLQ-FNORWQNLSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]-1-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]-1-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-{(2E)-3-[4-(dimethylamino)phenyl]-2-propen-1-yl}-1-(2-methoxyethyl)-N-(3-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.016083
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7405645
• LogD (pH = 7.4): 2.2699296
• Log P: 2.4361153
• 摩尔折射率: 153.2637 cm^3
• 极化性: 52.66014 Å^3
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.36
• LOG S: -5.87
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 8