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

• ChemBase编号: 412997
• 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(onc1C)C)C2)Cc1cc(OC)ccc1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nn(c2c1CN(CC2)C(=O)c1c(C)noc1C)Cc1cccc(c1)OC
• InChI: InChI=1S/C23H27N5O4/c1-5-24-22(29)21-18-13-27(23(30)20-14(2)26-32-15(20)3)10-9-19(18)28(25-21)12-16-7-6-8-17(11-16)31-4/h6-8,11H,5,9-10,12-13H2,1-4H3,(H,24,29)
• InChIKey: YHEXDXMIBYPZKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.993444
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2340031
• LogD (pH = 7.4): 1.2340127
• Log P: 1.234013
• 摩尔折射率: 132.354 cm^3
• 极化性: 44.334152 Å^3
• 极化表面积: 102.49 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: 7
• 质子供体: 1
• Log P: 1.5
• LOG S: -5.43
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 4