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

• ChemBase编号: 322087
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c12c(nn(c1CCN(C2)Cc1c2c(ncc1)cccc2)CC=C)C(=O)OCC
• Canonical SMILES: C=CCn1nc(c2c1CCN(C2)Cc1ccnc2c1cccc2)C(=O)OCC
• InChI: InChI=1S/C22H24N4O2/c1-3-12-26-20-10-13-25(15-18(20)21(24-26)22(27)28-4-2)14-16-9-11-23-19-8-6-5-7-17(16)19/h3,5-9,11H,1,4,10,12-15H2,2H3
• InChIKey: DAJLIBVTNJUINZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(prop-2-en-1-yl)-5-(quinolin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-(prop-2-en-1-yl)-5-(quinolin-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-allyl-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): 1.835541
• LogD (pH = 7.4): 3.1181622
• Log P: 3.2332036
• 摩尔折射率: 120.9001 cm^3
• 极化性: 42.99418 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: 3.47
• LOG S: -4.3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5