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

• ChemBase编号: 527756
• 分子式: C19H20N4OS
• 平均质量: 352.4533
• 单一同位素质量: 352.13578228
• SMILES: c1(nc(sc1)Cc1ccccc1)C(=O)N1Cc2c([nH]nc2CC)CC1
• Canonical SMILES: CCc1n[nH]c2c1CN(CC2)C(=O)c1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C19H20N4OS/c1-2-15-14-11-23(9-8-16(14)22-21-15)19(24)17-12-25-18(20-17)10-13-6-4-3-5-7-13/h3-7,12H,2,8-11H2,1H3,(H,21,22)
• InChIKey: HMQLXBUTXBPCPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.468806
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8644133
• LogD (pH = 7.4): 2.8650293
• Log P: 2.8650372
• 摩尔折射率: 99.7447 cm^3
• 极化性: 37.107567 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: 3.0
• LOG S: -4.33
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4