N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 647351
• 分子式: C19H19N5O2S
• 平均质量: 381.45146
• 单一同位素质量: 381.12594587
• SMILES: n12c(C(=O)NC(c3n(ncc3)C)COC)csc1nc(c2)c1ccccc1
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)c1csc2n1cc(n2)c1ccccc1
• InChI: InChI=1S/C19H19N5O2S/c1-23-16(8-9-20-23)15(11-26-2)21-18(25)17-12-27-19-22-14(10-24(17)19)13-6-4-3-5-7-13/h3-10,12,15H,11H2,1-2H3,(H,21,25)
• InChIKey: VXQHVSHDOLLCSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.064808
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9040471
• LogD (pH = 7.4): 1.905748
• Log P: 1.9057698
• 摩尔折射率: 126.2364 cm^3
• 极化性: 40.14684 Å^3
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.46
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 6