5-[2-(3-chlorophenoxy)propanoyl]-1-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 543876
• 分子式: C25H28ClN5O4
• 平均质量: 497.97392
• 单一同位素质量: 497.18298208
• SMILES: c12c(nn(c1CCN(C2)C(=O)C(Oc1cc(Cl)ccc1)C)CCOC)C(=O)NCc1cnccc1
• Canonical SMILES: COCCn1nc(c2c1CCN(C2)C(=O)C(Oc1cccc(c1)Cl)C)C(=O)NCc1cccnc1
• InChI: InChI=1S/C25H28ClN5O4/c1-17(35-20-7-3-6-19(26)13-20)25(33)30-10-8-22-21(16-30)23(29-31(22)11-12-34-2)24(32)28-15-18-5-4-9-27-14-18/h3-7,9,13-14,17H,8,10-12,15-16H2,1-2H3,(H,28,32)
• InChIKey: JQXJBDGKUZTOKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(3-chlorophenoxy)propanoyl]-1-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-[2-(3-chlorophenoxy)propanoyl]-1-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[2-(3-chlorophenoxy)propanoyl]-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: 13.899667
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8377614
• LogD (pH = 7.4): 1.9092758
• Log P: 1.9102895
• 摩尔折射率: 143.4359 cm^3
• 极化性: 50.37573 Å^3
• 极化表面积: 98.58 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: 7
• 质子供体: 1
• Log P: 1.55
• LOG S: -5.32
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 8