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

• ChemBase编号: 590409
• 分子式: C23H27N5O4
• 平均质量: 437.49158
• 单一同位素质量: 437.20630437
• SMILES: c12c(nn(c1CCN(C(=O)c1c(noc1C)c1ccccc1)C2)C)C(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)c1nn(c2c1CN(CC2)C(=O)c1c(C)onc1c1ccccc1)C
• InChI: InChI=1S/C23H27N5O4/c1-15-19(20(26-32-15)16-8-5-4-6-9-16)23(30)28-12-10-18-17(14-28)21(25-27(18)2)22(29)24-11-7-13-31-3/h4-6,8-9H,7,10-14H2,1-3H3,(H,24,29)
• InChIKey: XFLGWIJHDBCLLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.003624
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2250911
• LogD (pH = 7.4): 1.2250928
• Log P: 1.2250929
• 摩尔折射率: 132.6112 cm^3
• 极化性: 45.745964 Å^3
• 极化表面积: 102.49 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: 7
• 质子供体: 1
• Log P: 1.49
• LOG S: -5.55
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 6