ethyl 1-benzyl-5-(1H-pyrazol-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 531417
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c12c(nn(c1CCN(C2)Cc1n[nH]cc1)Cc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1n[nH]cc1)Cc1ccccc1
• InChI: InChI=1S/C20H23N5O2/c1-2-27-20(26)19-17-14-24(13-16-8-10-21-22-16)11-9-18(17)25(23-19)12-15-6-4-3-5-7-15/h3-8,10H,2,9,11-14H2,1H3,(H,21,22)
• InChIKey: POYDVHPFYQONTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-benzyl-5-(1H-pyrazol-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-benzyl-5-(1H-pyrazol-3-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-benzyl-5-(1H-pyrazol-3-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 14.190831
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3228698
• LogD (pH = 7.4): 2.4524977
• Log P: 2.4544282
• 摩尔折射率: 115.5939 cm^3
• 极化性: 39.250618 Å^3
• 极化表面积: 76.04 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: 2.67
• LOG S: -4.12
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 5