2-{5-[1-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid

• ChemBase编号: 324154
• 分子式: C17H19N5O3S
• 平均质量: 373.42946
• 单一同位素质量: 373.12086049
• SMILES: c12nc(CC(=O)N3CCC(c4[nH]nc(c4)CC(=O)O)CC3)cn1ccs2
• Canonical SMILES: OC(=O)Cc1n[nH]c(c1)C1CCN(CC1)C(=O)Cc1cn2c(n1)scc2
• InChI: InChI=1S/C17H19N5O3S/c23-15(8-13-10-22-5-6-26-17(22)18-13)21-3-1-11(2-4-21)14-7-12(19-20-14)9-16(24)25/h5-7,10-11H,1-4,8-9H2,(H,19,20)(H,24,25)
• InChIKey: AOXCUDVVFPAGKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[1-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid
• IUPAC传统名: {5-[1-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid
• 别名: {5-[1-(imidazo[2,1-b][1,3]thiazol-6-ylacetyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 4.3341684
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.56982267
• LogD (pH = 7.4): -2.2271419
• Log P: 0.32379442
• 摩尔折射率: 107.4267 cm^3
• 极化性: 36.05737 Å^3
• 极化表面积: 103.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.43
• LOG S: -3.14
• 极化表面积: 103.59 Å^2
• 可自由旋转的化学键: 5