2-(3,5-dimethyl-4-{6-methylimidazo[2,1-b][1,3]thiazole-3-amido}-1H-pyrazol-1-yl)acetic acid

• ChemBase编号: 658232
• 分子式: C14H15N5O3S
• 平均质量: 333.3656
• 单一同位素质量: 333.08956037
• SMILES: n12c(C(=O)Nc3c(n(nc3C)CC(=O)O)C)csc1nc(c2)C
• Canonical SMILES: OC(=O)Cn1nc(c(c1C)NC(=O)c1csc2n1cc(n2)C)C
• InChI: InChI=1S/C14H15N5O3S/c1-7-4-18-10(6-23-14(18)15-7)13(22)16-12-8(2)17-19(9(12)3)5-11(20)21/h4,6H,5H2,1-3H3,(H,16,22)(H,20,21)
• InChIKey: JMYLTSYLJLZHTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-4-{6-methylimidazo[2,1-b][1,3]thiazole-3-amido}-1H-pyrazol-1-yl)acetic acid
• IUPAC传统名: (3,5-dimethyl-4-{6-methylimidazo[2,1-b][1,3]thiazole-3-amido}pyrazol-1-yl)acetic acid
• 别名: (3,5-dimethyl-4-{[(6-methylimidazo[2,1-b][1,3]thiazol-3-yl)carbonyl]amino}-1H-pyrazol-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.3946786
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.620634
• LogD (pH = 7.4): -3.122418
• Log P: -0.6358486
• 摩尔折射率: 108.2441 cm^3
• 极化性: 31.060015 Å^3
• 极化表面积: 101.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.3
• LOG S: -3.2
• 极化表面积: 101.52 Å^2
• 可自由旋转的化学键: 4