2-(5-{imidazo[2,1-b][1,3]thiazol-6-yl}-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-1-yl)acetic acid

• ChemBase编号: 556924
• 分子式: C16H20N6O2S
• 平均质量: 360.434
• 单一同位素质量: 360.13684491
• SMILES: c1(c2n(nc(n2)CC2CCN(CC2)C)CC(=O)O)nc2n(c1)ccs2
• Canonical SMILES: CN1CCC(CC1)Cc1nn(c(n1)c1cn2c(n1)scc2)CC(=O)O
• InChI: InChI=1S/C16H20N6O2S/c1-20-4-2-11(3-5-20)8-13-18-15(22(19-13)10-14(23)24)12-9-21-6-7-25-16(21)17-12/h6-7,9,11H,2-5,8,10H2,1H3,(H,23,24)
• InChIKey: OSQVYUWGTYNCHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9862967
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2659217
• LogD (pH = 7.4): -1.2654262
• Log P: -1.2589066
• 摩尔折射率: 127.3299 cm^3
• 极化性: 36.049187 Å^3
• 极化表面积: 88.55 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: 6
• 质子供体: 1
• Log P: 2.81
• LOG S: -6.3
• 极化表面积: 88.55 Å^2
• 可自由旋转的化学键: 5