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

• ChemBase编号: 391866
• 分子式: C22H25N5O4
• 平均质量: 423.465
• 单一同位素质量: 423.19065431
• SMILES: c12c(nn(c1CCN(C(=O)c1n(ncc1)C)C2)Cc1ccc(cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1ccnn1C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C22H25N5O4/c1-4-31-22(29)20-17-14-26(21(28)19-9-11-23-25(19)2)12-10-18(17)27(24-20)13-15-5-7-16(30-3)8-6-15/h5-9,11H,4,10,12-14H2,1-3H3
• InChIKey: IGEVGHJVFAWAAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(4-methoxyphenyl)methyl]-5-(1-methyl-1H-pyrazole-5-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-[(4-methoxyphenyl)methyl]-5-(2-methylpyrazole-3-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-(4-methoxybenzyl)-5-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-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): 1.615543
• LogD (pH = 7.4): 1.6155577
• Log P: 1.6155579
• 摩尔折射率: 138.0019 cm^3
• 极化性: 43.13194 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: 2.17
• LOG S: -5.02
• 极化表面积: 91.48 Å^2
• 可自由旋转的化学键: 4