1-methyl-5-[4-(methylsulfanyl)benzoyl]-N-[2-(morpholin-4-yl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 329630
• 分子式: C22H29N5O3S
• 平均质量: 443.56236
• 单一同位素质量: 443.19911081
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1ccc(SC)cc1)C)C(=O)NCCN1CCOCC1
• Canonical SMILES: CSc1ccc(cc1)C(=O)N1CCc2c(C1)c(nn2C)C(=O)NCCN1CCOCC1
• InChI: InChI=1S/C22H29N5O3S/c1-25-19-7-9-27(22(29)16-3-5-17(31-2)6-4-16)15-18(19)20(24-25)21(28)23-8-10-26-11-13-30-14-12-26/h3-6H,7-15H2,1-2H3,(H,23,28)
• InChIKey: BJGWRKVQHDUUDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-[4-(methylsulfanyl)benzoyl]-N-[2-(morpholin-4-yl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-methyl-5-[4-(methylsulfanyl)benzoyl]-N-[2-(morpholin-4-yl)ethyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-methyl-5-[4-(methylthio)benzoyl]-N-[2-(4-morpholinyl)ethyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• LogD (pH = 5.5): 0.56205964
• LogD (pH = 7.4): 1.0323291
• Log P: 1.0432875
• 摩尔折射率: 135.1989 cm^3
• 极化性: 46.409164 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
• Acid pKa: 13.987263
• 质子受体: 5
• 质子供体: 1

Provided by Chembridge

• Log P: 1.31
• LOG S: -3.94
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1