ethyl 1-[(4-methoxyphenyl)methyl]-5-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 605083
• 分子式: C26H29N5O3
• 平均质量: 459.54016
• 单一同位素质量: 459.22703981
• SMILES: c12c(nn(c1CCN(C2)Cc1nc2c(n1C)cccc2)Cc1ccc(cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1nc2c(n1C)cccc2)Cc1ccc(cc1)OC
• InChI: InChI=1S/C26H29N5O3/c1-4-34-26(32)25-20-16-30(17-24-27-21-7-5-6-8-23(21)29(24)2)14-13-22(20)31(28-25)15-18-9-11-19(33-3)12-10-18/h5-12H,4,13-17H2,1-3H3
• InChIKey: BXFUGDGKAQIWNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(4-methoxyphenyl)methyl]-5-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-[(4-methoxyphenyl)methyl]-5-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-(4-methoxybenzyl)-5-[(1-methyl-1H-benzimidazol-2-yl)methyl]-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): 3.2278545
• LogD (pH = 7.4): 3.4895642
• Log P: 3.4942017
• 摩尔折射率: 142.0261 cm^3
• 极化性: 51.033226 Å^3
• 极化表面积: 74.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 3.93
• LOG S: -5.24
• 极化表面积: 74.41 Å^2
• 可自由旋转的化学键: 5