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

• ChemBase编号: 508702
• 分子式: C23H29N5O2
• 平均质量: 407.50866
• 单一同位素质量: 407.23212519
• SMILES: c12c(nn(c1CCN(C2)Cc1c2c(ncc1)cccc2)CCN(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1ccnc2c1cccc2)CCN(C)C
• InChI: InChI=1S/C23H29N5O2/c1-4-30-23(29)22-19-16-27(12-10-21(19)28(25-22)14-13-26(2)3)15-17-9-11-24-20-8-6-5-7-18(17)20/h5-9,11H,4,10,12-16H2,1-3H3
• InChIKey: VGYJXAOTYSWNJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-(dimethylamino)ethyl]-5-(quinolin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-[2-(dimethylamino)ethyl]-5-(quinolin-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-[2-(dimethylamino)ethyl]-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): -1.799094
• LogD (pH = 7.4): 1.1607261
• Log P: 2.5205984
• 摩尔折射率: 129.7565 cm^3
• 极化性: 46.519764 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.95
• LOG S: -2.91
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5