1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 697724
• 分子式: C16H19N5O2S
• 平均质量: 345.41936
• 单一同位素质量: 345.12594587
• SMILES: c12n(c(c(n1)C)CN1CCC(n3nccc3)(C(=O)O)CC1)ccs2
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1c(C)nc2n1ccs2)n1cccn1
• InChI: InChI=1S/C16H19N5O2S/c1-12-13(20-9-10-24-15(20)18-12)11-19-7-3-16(4-8-19,14(22)23)21-6-2-5-17-21/h2,5-6,9-10H,3-4,7-8,11H2,1H3,(H,22,23)
• InChIKey: GVEOTXUKXDAALS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9876177
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0008004
• LogD (pH = 7.4): -2.059309
• Log P: -1.9958721
• 摩尔折射率: 113.0729 cm^3
• 极化性: 34.402325 Å^3
• 极化表面积: 75.66 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: 1
• Log P: 2.43
• LOG S: -5.86
• 极化表面积: 75.66 Å^2
• 可自由旋转的化学键: 4