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

• ChemBase编号: 759792
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: c12c(C(c3c(n(nc3)c3ccc(cc3)OC)C)CC(=O)N1)c(ns2)C
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C1CC(=O)Nc2c1c(C)ns2
• InChI: InChI=1S/C18H18N4O2S/c1-10-17-14(8-16(23)20-18(17)25-21-10)15-9-19-22(11(15)2)12-4-6-13(24-3)7-5-12/h4-7,9,14H,8H2,1-3H3,(H,20,23)
• InChIKey: YJVPUMGXWBZXPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]-3-methyl-4H,5H,6H,7H-[1,2]thiazolo[5,4-b]pyridin-6-one
• IUPAC传统名: 4-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]-3-methyl-4H,5H,7H-[1,2]thiazolo[5,4-b]pyridin-6-one
• 别名: 4-[1-(4-methoxyphenyl)-5-methyl-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: 10.226115
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3315048
• LogD (pH = 7.4): 2.331507
• Log P: 2.3321302
• 摩尔折射率: 98.4965 cm^3
• 极化性: 36.830482 Å^3
• 极化表面积: 69.04 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: 4
• 质子供体: 1
• Log P: 3.29
• LOG S: -4.59
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 3