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

• ChemBase编号: 597772
• 分子式: C15H13ClN4OS
• 平均质量: 332.80792
• 单一同位素质量: 332.04985974
• SMILES: c12c(C(c3nn(c4c3c(Cl)ccc4)C)CC(=O)N1)c(ns2)C
• Canonical SMILES: O=C1Nc2snc(c2C(C1)c1nn(c2c1c(Cl)ccc2)C)C
• InChI: InChI=1S/C15H13ClN4OS/c1-7-12-8(6-11(21)17-15(12)22-19-7)14-13-9(16)4-3-5-10(13)20(2)18-14/h3-5,8H,6H2,1-2H3,(H,17,21)
• InChIKey: UYDKQSSXIKXMII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.220417
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3845794
• LogD (pH = 7.4): 2.3844573
• Log P: 2.3850873
• 摩尔折射率: 98.1599 cm^3
• 极化性: 33.441128 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.12
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 1