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

• ChemBase编号: 510166
• 分子式: C16H15N5OS
• 平均质量: 325.3882
• 单一同位素质量: 325.09973113
• SMILES: n1(c(c2oc(c3n[nH]cc3)cc2)ncc1)C(c1nc(sc1)C)C
• Canonical SMILES: Cc1scc(n1)C(n1ccnc1c1ccc(o1)c1n[nH]cc1)C
• InChI: InChI=1S/C16H15N5OS/c1-10(13-9-23-11(2)19-13)21-8-7-17-16(21)15-4-3-14(22-15)12-5-6-18-20-12/h3-10H,1-2H3,(H,18,20)
• InChIKey: MLAVCMYCJICCMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.105658
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.501865
• LogD (pH = 7.4): 2.5762439
• Log P: 2.5772963
• 摩尔折射率: 97.9645 cm^3
• 极化性: 34.781105 Å^3
• 极化表面积: 72.53 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: 4
• 质子供体: 1
• Log P: 1.46
• LOG S: -2.82
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 4