4-[3-(3-fluorophenyl)-1H-pyrazol-4-yl]-3-methyl-4H,5H,6H,7H-[1,2]thiazolo[5,4-b]pyridin-6-one

• ChemBase编号: 575682
• 分子式: C16H13FN4OS
• 平均质量: 328.3640232
• 单一同位素质量: 328.07941028
• SMILES: c12c(C(c3c(n[nH]c3)c3cc(F)ccc3)CC(=O)N1)c(ns2)C
• Canonical SMILES: O=C1Nc2snc(c2C(C1)c1c[nH]nc1c1cccc(c1)F)C
• InChI: InChI=1S/C16H13FN4OS/c1-8-14-11(6-13(22)19-16(14)23-21-8)12-7-18-20-15(12)9-3-2-4-10(17)5-9/h2-5,7,11H,6H2,1H3,(H,18,20)(H,19,22)
• InChIKey: DELLBWBAESXJNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3-fluorophenyl)-1H-pyrazol-4-yl]-3-methyl-4H,5H,6H,7H-[1,2]thiazolo[5,4-b]pyridin-6-one
• IUPAC传统名: 4-[3-(3-fluorophenyl)-1H-pyrazol-4-yl]-3-methyl-4H,5H,7H-[1,2]thiazolo[5,4-b]pyridin-6-one
• 别名: 4-[3-(3-fluorophenyl)-1H-pyrazol-4-yl]-3-methyl-4,7-dihydroisothiazolo[5,4-b]pyridin-6(5H)-one

理论计算性质

JChem

• Acid pKa: 10.226053
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6837626
• LogD (pH = 7.4): 2.68376
• Log P: 2.6843832
• 摩尔折射率: 87.1899 cm^3
• 极化性: 32.901188 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 2.63
• LOG S: -3.83
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 2