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

• ChemBase编号: 857630
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c12c(nn(c1CCN(C2)CC1CC=CCC1)Cc1ncccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)CC1CCC=CC1)Cc1ccccn1
• InChI: InChI=1S/C22H28N4O2/c1-2-28-22(27)21-19-16-25(14-17-8-4-3-5-9-17)13-11-20(19)26(24-21)15-18-10-6-7-12-23-18/h3-4,6-7,10,12,17H,2,5,8-9,11,13-16H2,1H3
• InChIKey: DPYNCKOBDKHHHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.71828467
• LogD (pH = 7.4): 2.4690895
• Log P: 2.9604602
• 摩尔折射率: 121.9986 cm^3
• 极化性: 42.027927 Å^3
• 极化表面积: 60.25 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: 0
• Log P: 3.48
• LOG S: -4.82
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5