ethyl 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: 452607
• 分子式: C15H20N4O2S
• 平均质量: 320.4099
• 单一同位素质量: 320.1306969
• SMILES: c1(c2c(n(n1)CCc1c(ncs1)C)CCNC2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CNCC2)CCc1scnc1C
• InChI: InChI=1S/C15H20N4O2S/c1-3-21-15(20)14-11-8-16-6-4-12(11)19(18-14)7-5-13-10(2)17-9-22-13/h9,16H,3-8H2,1-2H3
• InChIKey: DGHHGAJAQKTKDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 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 1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 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: 1
• LogD (pH = 5.5): -1.0910946
• LogD (pH = 7.4): 0.62188536
• Log P: 1.1725148
• 摩尔折射率: 96.9708 cm^3
• 极化性: 32.35396 Å^3
• 极化表面积: 69.04 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: 5
• 质子供体: 1
• Log P: 0.54
• LOG S: -0.99
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6