ethyl 5-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-1-[(4-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 436438
• 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)c1n(nc(c1)C)C)C2)Cc1ccc(cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1cc(nn1C)C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C23H27N5O4/c1-5-32-23(30)21-18-14-27(22(29)20-12-15(2)24-26(20)3)11-10-19(18)28(25-21)13-16-6-8-17(31-4)9-7-16/h6-9,12H,5,10-11,13-14H2,1-4H3
• InChIKey: CGVNZVHOHYLKCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-1-[(4-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-(2,5-dimethylpyrazole-3-carbonyl)-1-[(4-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-1-(4-methoxybenzyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7468085
• LogD (pH = 7.4): 1.7469265
• Log P: 1.746928
• 摩尔折射率: 142.5934 cm^3
• 极化性: 44.88783 Å^3
• 极化表面积: 91.48 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: 8
• 质子供体: 0
• Log P: 2.44
• LOG S: -5.68
• 极化表面积: 91.48 Å^2
• 可自由旋转的化学键: 4