ethyl 5-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-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: 412014
• 分子式: C26H32N4O4S
• 平均质量: 496.62168
• 单一同位素质量: 496.21442652
• SMILES: c12c(nn(c1CCN(C2)CC(Cc1cc2c(OCO2)cc1)C)CCc1c(ncs1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)CC(Cc1ccc2c(c1)OCO2)C)CCc1scnc1C
• InChI: InChI=1S/C26H32N4O4S/c1-4-32-26(31)25-20-14-29(13-17(2)11-19-5-6-22-23(12-19)34-16-33-22)9-7-21(20)30(28-25)10-8-24-18(3)27-15-35-24/h5-6,12,15,17H,4,7-11,13-14,16H2,1-3H3
• InChIKey: GFINVRNUFRXISA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-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-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0113535
• LogD (pH = 7.4): 3.64892
• Log P: 4.001472
• 摩尔折射率: 146.4726 cm^3
• 极化性: 51.683605 Å^3
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 4.6
• LOG S: -5.17
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 8