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

• ChemBase编号: 609512
• 分子式: C21H25ClFN5O3
• 平均质量: 449.9063032
• 单一同位素质量: 449.16299559
• SMILES: c12c(nn(c1CCN(C(=O)c1c(c(Cl)ccc1)F)C2)C)C(=O)NCCN1CCOCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)c1cccc(c1F)Cl)C)NCCN1CCOCC1
• InChI: InChI=1S/C21H25ClFN5O3/c1-26-17-5-7-28(21(30)14-3-2-4-16(22)18(14)23)13-15(17)19(25-26)20(29)24-6-8-27-9-11-31-12-10-27/h2-4H,5-13H2,1H3,(H,24,29)
• InChIKey: BWZMSZDRBJXUHI-UHFFFAOYSA-N

名称和登记号

名称

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

• Acid pKa: 13.987263
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6805892
• LogD (pH = 7.4): 1.1508585
• Log P: 1.161817
• 摩尔折射率: 127.4612 cm^3
• 极化性: 43.206627 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.6
• LOG S: -4.29
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5