5-(3-chlorothiophene-2-carbonyl)-1-methyl-N-[3-(morpholin-4-yl)propyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 317197
• 分子式: C20H26ClN5O3S
• 平均质量: 451.97014
• 单一同位素质量: 451.1444884
• SMILES: c12c(nn(c1CCN(C(=O)c1c(ccs1)Cl)C2)C)C(=O)NCCCN1CCOCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)c1sccc1Cl)C)NCCCN1CCOCC1
• InChI: InChI=1S/C20H26ClN5O3S/c1-24-16-3-7-26(20(28)18-15(21)4-12-30-18)13-14(16)17(23-24)19(27)22-5-2-6-25-8-10-29-11-9-25/h4,12H,2-3,5-11,13H2,1H3,(H,22,27)
• InChIKey: JEOKHNXZSAWGGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-chlorothiophene-2-carbonyl)-1-methyl-N-[3-(morpholin-4-yl)propyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-(3-chlorothiophene-2-carbonyl)-1-methyl-N-[3-(morpholin-4-yl)propyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[(3-chloro-2-thienyl)carbonyl]-1-methyl-N-[3-(4-morpholinyl)propyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.004132
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4174637
• LogD (pH = 7.4): 0.87369925
• Log P: 0.9919561
• 摩尔折射率: 129.0001 cm^3
• 极化性: 44.03907 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.62
• LOG S: -4.25
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6