4-methyl-2-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}-1,3-thiazole-5-carboxylic acid

• ChemBase编号: 571880
• 分子式: C13H11N3O2S
• 平均质量: 273.31034
• 单一同位素质量: 273.05719761
• SMILES: c1(sc(nc1C)c1c2c(n(cc2)C)ncc1)C(=O)O
• Canonical SMILES: OC(=O)c1sc(nc1C)c1ccnc2c1ccn2C
• InChI: InChI=1S/C13H11N3O2S/c1-7-10(13(17)18)19-12(15-7)9-3-5-14-11-8(9)4-6-16(11)2/h3-6H,1-2H3,(H,17,18)
• InChIKey: IQIKJEODWHJJAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}-1,3-thiazole-5-carboxylic acid
• IUPAC传统名: 4-methyl-2-{1-methylpyrrolo[2,3-b]pyridin-4-yl}-1,3-thiazole-5-carboxylic acid
• 别名: 4-methyl-2-(1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazole-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2481265
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.34075662
• LogD (pH = 7.4): -1.4140639
• Log P: 1.6466249
• 摩尔折射率: 81.7787 cm^3
• 极化性: 27.919996 Å^3
• 极化表面积: 68.01 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: 4
• 质子供体: 1
• Log P: 3.61
• LOG S: -4.28
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 2