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

• ChemBase编号: 500411
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c12c(nn(c1CCN(C2)Cc1c2c(ncc1)cccc2)CC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1ccnc2c1cccc2)CC
• InChI: InChI=1S/C21H24N4O2/c1-3-25-19-10-12-24(14-17(19)20(23-25)21(26)27-4-2)13-15-9-11-22-18-8-6-5-7-16(15)18/h5-9,11H,3-4,10,12-14H2,1-2H3
• InChIKey: OJIQCHJZFDUNPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-ethyl-5-(quinolin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-ethyl-5-(quinolin-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4830941
• LogD (pH = 7.4): 2.7489889
• Log P: 2.8587618
• 摩尔折射率: 116.486 cm^3
• 极化性: 41.30669 Å^3
• 极化表面积: 60.25 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: 6
• 质子供体: 0
• Log P: 3.22
• LOG S: -4.04
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3