4-[3-(3-methylbutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,3-thiazole

• ChemBase编号: 468327
• 分子式: C15H20N4OS
• 平均质量: 304.4105
• 单一同位素质量: 304.13578228
• SMILES: c12CN(C(=O)c3ncsc3)CCc1[nH]nc2CCC(C)C
• Canonical SMILES: CC(CCc1n[nH]c2c1CN(CC2)C(=O)c1cscn1)C
• InChI: InChI=1S/C15H20N4OS/c1-10(2)3-4-12-11-7-19(6-5-13(11)18-17-12)15(20)14-8-21-9-16-14/h8-10H,3-7H2,1-2H3,(H,17,18)
• InChIKey: DWEJQRPLOVNRPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3-methylbutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,3-thiazole
• IUPAC传统名: 4-[3-(3-methylbutyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,3-thiazole
• 别名: 3-(3-methylbutyl)-5-(1,3-thiazol-4-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.450098
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0832047
• LogD (pH = 7.4): 2.0837817
• Log P: 2.083789
• 摩尔折射率: 84.3327 cm^3
• 极化性: 31.303158 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.46
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4