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

• ChemBase编号: 704834
• 分子式: C25H25N5O2
• 平均质量: 427.4983
• 单一同位素质量: 427.20082507
• SMILES: c12c(nn(c1CCN(C2)Cc1c2c(ncc1)cccc2)Cc1ncccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1ccnc2c1cccc2)Cc1ccccn1
• InChI: InChI=1S/C25H25N5O2/c1-2-32-25(31)24-21-17-29(15-18-10-13-27-22-9-4-3-8-20(18)22)14-11-23(21)30(28-24)16-19-7-5-6-12-26-19/h3-10,12-13H,2,11,14-17H2,1H3
• InChIKey: GUHNJWCMELXSLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(pyridin-2-ylmethyl)-5-(quinolin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-(pyridin-2-ylmethyl)-5-(quinolin-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-(2-pyridinylmethyl)-5-(4-quinolinylmethyl)-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): 1.7109721
• LogD (pH = 7.4): 2.9882941
• Log P: 3.0902264
• 摩尔折射率: 133.6709 cm^3
• 极化性: 48.163303 Å^3
• 极化表面积: 73.14 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: 0
• Log P: 2.96
• LOG S: -4.88
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5