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

• ChemBase编号: 699947
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c12c(nn(c1CCN(C2)Cc1nc(c[nH]1)C)Cc1ncccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1[nH]cc(n1)C)Cc1ccccn1
• InChI: InChI=1S/C20H24N6O2/c1-3-28-20(27)19-16-12-25(13-18-22-10-14(2)23-18)9-7-17(16)26(24-19)11-15-6-4-5-8-21-15/h4-6,8,10H,3,7,9,11-13H2,1-2H3,(H,22,23)
• InChIKey: XQNVPNYXZNTGTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[(4-methyl-1H-imidazol-2-yl)methyl]-1-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-[(4-methyl-1H-imidazol-2-yl)methyl]-1-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-[(4-methyl-1H-imidazol-2-yl)methyl]-1-(2-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 14.010311
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.31440127
• LogD (pH = 7.4): 0.997356
• Log P: 1.0186384
• 摩尔折射率: 116.6229 cm^3
• 极化性: 40.13691 Å^3
• 极化表面积: 88.93 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: 1.18
• LOG S: -4.29
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 5