4-methyl-2-(1-{2-[5-(1H-pyrazol-3-yl)thiophen-2-yl]-1H-imidazol-1-yl}ethyl)-1,3-thiazole

• ChemBase编号: 387524
• 分子式: C16H15N5S2
• 平均质量: 341.4538
• 单一同位素质量: 341.07688751
• SMILES: n1(c(c2sc(c3n[nH]cc3)cc2)ncc1)C(c1nc(cs1)C)C
• Canonical SMILES: Cc1csc(n1)C(n1ccnc1c1ccc(s1)c1n[nH]cc1)C
• InChI: InChI=1S/C16H15N5S2/c1-10-9-22-16(19-10)11(2)21-8-7-17-15(21)14-4-3-13(23-14)12-5-6-18-20-12/h3-9,11H,1-2H3,(H,18,20)
• InChIKey: NUVOUFBWXUOUBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(1-{2-[5-(1H-pyrazol-3-yl)thiophen-2-yl]-1H-imidazol-1-yl}ethyl)-1,3-thiazole
• IUPAC传统名: 4-methyl-2-(1-{2-[5-(1H-pyrazol-3-yl)thiophen-2-yl]imidazol-1-yl}ethyl)-1,3-thiazole
• 别名: 4-methyl-2-(1-{2-[5-(1H-pyrazol-3-yl)-2-thienyl]-1H-imidazol-1-yl}ethyl)-1,3-thiazole

理论计算性质

JChem

• Acid pKa: 14.24364
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1464348
• LogD (pH = 7.4): 3.3669858
• Log P: 3.3709028
• 摩尔折射率: 102.3701 cm^3
• 极化性: 36.574745 Å^3
• 极化表面积: 59.39 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: 3
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.33
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4