2-{3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-4-phenyl-1,3-thiazole

• ChemBase编号: 573957
• 分子式: C18H18N4OS
• 平均质量: 338.42672
• 单一同位素质量: 338.12013222
• SMILES: c12CN(C(=O)c3nc(cs3)c3ccccc3)CCc1[nH]nc2CC
• Canonical SMILES: CCc1n[nH]c2c1CN(CC2)C(=O)c1scc(n1)c1ccccc1
• InChI: InChI=1S/C18H18N4OS/c1-2-14-13-10-22(9-8-15(13)21-20-14)18(23)17-19-16(11-24-17)12-6-4-3-5-7-12/h3-7,11H,2,8-10H2,1H3,(H,20,21)
• InChIKey: ZOOWYHRBLLJDDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-4-phenyl-1,3-thiazole
• IUPAC传统名: 2-{3-ethyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-4-phenyl-1,3-thiazole
• 别名: 3-ethyl-5-[(4-phenyl-1,3-thiazol-2-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.4688015
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.93178
• LogD (pH = 7.4): 2.932395
• Log P: 2.9324028
• 摩尔折射率: 95.1955 cm^3
• 极化性: 36.6976 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.26
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3