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

• ChemBase编号: 587445
• 分子式: C24H28N6O4
• 平均质量: 464.51692
• 单一同位素质量: 464.21720341
• SMILES: c12c(nn(c1CCN(C(=O)c1noc(c1)c1ccccc1)C2)C)C(=O)NCCN1CCOCC1
• Canonical SMILES: O=C(c1noc(c1)c1ccccc1)N1CCc2c(C1)c(nn2C)C(=O)NCCN1CCOCC1
• InChI: InChI=1S/C24H28N6O4/c1-28-20-7-9-30(24(32)19-15-21(34-27-19)17-5-3-2-4-6-17)16-18(20)22(26-28)23(31)25-8-10-29-11-13-33-14-12-29/h2-6,15H,7-14,16H2,1H3,(H,25,31)
• InChIKey: CAFBSQLHEYOMBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.987256
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.2514653
• LogD (pH = 7.4): 0.72173417
• Log P: 0.73269254
• 摩尔折射率: 138.5237 cm^3
• 极化性: 48.47235 Å^3
• 极化表面积: 105.73 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: 8
• 质子供体: 1
• Log P: 1.24
• LOG S: -4.38
• 极化表面积: 105.73 Å^2
• 可自由旋转的化学键: 6