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

• ChemBase编号: 571581
• 分子式: C19H19N5OS
• 平均质量: 365.45206
• 单一同位素质量: 365.13103125
• SMILES: n12c(C(=O)NC(Cc3[nH]nc(c3)C)C)csc1nc(c2)c1ccccc1
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)c1csc2n1cc(n2)c1ccccc1
• InChI: InChI=1S/C19H19N5OS/c1-12(8-15-9-13(2)22-23-15)20-18(25)17-11-26-19-21-16(10-24(17)19)14-6-4-3-5-7-14/h3-7,9-12H,8H2,1-2H3,(H,20,25)(H,22,23)
• InChIKey: UDBXQXBSAOFNDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]-6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-[1-methyl-2-(3-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: 14.69788
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3742535
• LogD (pH = 7.4): 2.3771698
• Log P: 2.377207
• 摩尔折射率: 114.1824 cm^3
• 极化性: 39.448685 Å^3
• 极化表面积: 75.08 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: 3
• 质子供体: 2
• Log P: 3.66
• LOG S: -4.99
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 5