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

• ChemBase编号: 342771
• 分子式: C22H25N5O3S
• 平均质量: 439.5306
• 单一同位素质量: 439.16781069
• SMILES: c12c(nn(c1CCN(C(=O)c1sc(cc1)C)C2)CCOC)C(=O)NCc1cnccc1
• Canonical SMILES: COCCn1nc(c2c1CCN(C2)C(=O)c1ccc(s1)C)C(=O)NCc1cccnc1
• InChI: InChI=1S/C22H25N5O3S/c1-15-5-6-19(31-15)22(29)26-9-7-18-17(14-26)20(25-27(18)10-11-30-2)21(28)24-13-16-4-3-8-23-12-16/h3-6,8,12H,7,9-11,13-14H2,1-2H3,(H,24,28)
• InChIKey: OICLYDNFSMMALM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-5-(5-methylthiophene-2-carbonyl)-N-(pyridin-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(2-methoxyethyl)-5-(5-methylthiophene-2-carbonyl)-N-(pyridin-3-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(2-methoxyethyl)-5-[(5-methyl-2-thienyl)carbonyl]-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: 13.899789
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5609655
• LogD (pH = 7.4): 1.6324799
• Log P: 1.6334937
• 摩尔折射率: 130.7918 cm^3
• 极化性: 44.362667 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.15
• LOG S: -5.63
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6