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

• ChemBase编号: 471291
• 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[nH]c(c1)C)C2)Cc1ccc(cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1n[nH]c(c1)C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C22H25N5O4/c1-4-31-22(29)20-17-13-26(21(28)18-11-14(2)23-24-18)10-9-19(17)27(25-20)12-15-5-7-16(30-3)8-6-15/h5-8,11H,4,9-10,12-13H2,1-3H3,(H,23,24)
• InChIKey: RLTZQHJIPRHJTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.878532
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1572852
• LogD (pH = 7.4): 2.1571515
• Log P: 2.1572924
• 摩尔折射率: 127.6861 cm^3
• 极化性: 43.136173 Å^3
• 极化表面积: 102.34 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: 2.55
• LOG S: -5.72
• 极化表面积: 102.34 Å^2
• 可自由旋转的化学键: 4