ethyl 1-benzyl-5-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 749963
• 分子式: C24H26N6O3S
• 平均质量: 478.56664
• 单一同位素质量: 478.17870972
• SMILES: c12c(nn(c1CCN(C2)Cc1oc(Sc2n(cnn2)C)cc1)Cc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1ccc(o1)Sc1nncn1C)Cc1ccccc1
• InChI: InChI=1S/C24H26N6O3S/c1-3-32-23(31)22-19-15-29(12-11-20(19)30(27-22)13-17-7-5-4-6-8-17)14-18-9-10-21(33-18)34-24-26-25-16-28(24)2/h4-10,16H,3,11-15H2,1-2H3
• InChIKey: DGYSBBMVQAWHGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-benzyl-5-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-benzyl-5-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-benzyl-5-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)-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): 2.8424985
• LogD (pH = 7.4): 3.228071
• Log P: 3.2360637
• 摩尔折射率: 144.298 cm^3
• 极化性: 49.692352 Å^3
• 极化表面积: 91.21 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 0
• Log P: 2.99
• LOG S: -6.01
• 极化表面积: 91.21 Å^2
• 可自由旋转的化学键: 7