3-(2,5-difluorophenyl)-5-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 745245
• 分子式: C19H15F2N5OS
• 平均质量: 399.4171064
• 单一同位素质量: 399.09653757
• SMILES: c1(n2c(nc1C)scc2)C(=O)N1Cc2c(n[nH]c2CC1)c1c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)c1n[nH]c2c1CN(CC2)C(=O)c1c(C)nc2n1ccs2)F
• InChI: InChI=1S/C19H15F2N5OS/c1-10-17(26-6-7-28-19(26)22-10)18(27)25-5-4-15-13(9-25)16(24-23-15)12-8-11(20)2-3-14(12)21/h2-3,6-8H,4-5,9H2,1H3,(H,23,24)
• InChIKey: NNKHNPMXGKUWSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.059779
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2200887
• LogD (pH = 7.4): 2.2209277
• Log P: 2.2209394
• 摩尔折射率: 113.6477 cm^3
• 极化性: 38.144333 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.28
• LOG S: -4.91
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 2