ethyl 5-(furan-2-ylmethyl)-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 516875
• 分子式: C20H24N4O3S
• 平均质量: 400.49456
• 单一同位素质量: 400.15691165
• SMILES: c12c(nn(c1CCN(C2)Cc1occc1)CCc1c(ncs1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1ccco1)CCc1scnc1C
• InChI: InChI=1S/C20H24N4O3S/c1-3-26-20(25)19-16-12-23(11-15-5-4-10-27-15)8-6-17(16)24(22-19)9-7-18-14(2)21-13-28-18/h4-5,10,13H,3,6-9,11-12H2,1-2H3
• InChIKey: RNFXPIVLTFZCOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(furan-2-ylmethyl)-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-(furan-2-ylmethyl)-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-(2-furylmethyl)-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-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): 1.6866766
• LogD (pH = 7.4): 2.3215704
• Log P: 2.3402824
• 摩尔折射率: 119.269 cm^3
• 极化性: 40.653694 Å^3
• 极化表面积: 73.39 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: 3.1
• LOG S: -3.9
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 6