ethyl 1-(cyclopropylmethyl)-5-[(4-hydroxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 391354
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c12c(nn(c1CCN(C2)Cc1ccc(cc1)O)CC1CC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1ccc(cc1)O)CC1CC1
• InChI: InChI=1S/C20H25N3O3/c1-2-26-20(25)19-17-13-22(11-14-5-7-16(24)8-6-14)10-9-18(17)23(21-19)12-15-3-4-15/h5-8,15,24H,2-4,9-13H2,1H3
• InChIKey: RPAMLTRGPDLLEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(cyclopropylmethyl)-5-[(4-hydroxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-(cyclopropylmethyl)-5-[(4-hydroxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-(cyclopropylmethyl)-5-(4-hydroxybenzyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.489545
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.976326
• LogD (pH = 7.4): 2.7861178
• Log P: 2.8213112
• 摩尔折射率: 111.739 cm^3
• 极化性: 38.2507 Å^3
• 极化表面积: 67.59 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: 6
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.39
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5