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

• ChemBase编号: 861618
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c12c(nn(c1CCN(C2)Cc1c2c(ccc1)cccc2)CC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1cccc2c1cccc2)CC
• InChI: InChI=1S/C22H25N3O2/c1-3-25-20-12-13-24(15-19(20)21(23-25)22(26)27-4-2)14-17-10-7-9-16-8-5-6-11-18(16)17/h5-11H,3-4,12-15H2,1-2H3
• InChIKey: CHEHYGHFKBJIBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0263226
• LogD (pH = 7.4): 3.4928534
• Log P: 3.690584
• 摩尔折射率: 119.0149 cm^3
• 极化性: 42.212364 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.51
• LOG S: -4.69
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3