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

• ChemBase编号: 737536
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: c12n(c(c(n1)C)CN1CCC(n3ncc(c3)C)(C(=O)O)CC1)ccs2
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)Cc1c(C)nc2n1ccs2)C(=O)O
• InChI: InChI=1S/C17H21N5O2S/c1-12-9-18-22(10-12)17(15(23)24)3-5-20(6-4-17)11-14-13(2)19-16-21(14)7-8-25-16/h7-10H,3-6,11H2,1-2H3,(H,23,24)
• InChIKey: YWRUPCIHCNYPMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9480846
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4863796
• LogD (pH = 7.4): -1.5413342
• Log P: -1.480883
• 摩尔折射率: 118.1141 cm^3
• 极化性: 36.15872 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: 2.89
• LOG S: -6.36
• 极化表面积: 75.66 Å^2
• 可自由旋转的化学键: 4