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

• ChemBase编号: 367974
• 分子式: C16H21N5S
• 平均质量: 315.43644
• 单一同位素质量: 315.1517667
• SMILES: c1(nc(cs1)C(C)C)c1n(ccn1)CCn1nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)CCn1ccnc1c1scc(n1)C(C)C
• InChI: InChI=1S/C16H21N5S/c1-11(2)14-10-22-16(18-14)15-17-5-6-20(15)7-8-21-13(4)9-12(3)19-21/h5-6,9-11H,7-8H2,1-4H3
• InChIKey: QPKMFVKNUOHVJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1H-imidazol-2-yl}-4-(propan-2-yl)-1,3-thiazole
• IUPAC传统名: 2-{1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]imidazol-2-yl}-4-isopropyl-1,3-thiazole
• 别名: 2-{1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1H-imidazol-2-yl}-4-isopropyl-1,3-thiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0315657
• LogD (pH = 7.4): 3.0743892
• Log P: 3.0749645
• 摩尔折射率: 120.7114 cm^3
• 极化性: 33.428787 Å^3
• 极化表面积: 48.53 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: 0
• Log P: 3.92
• LOG S: -4.85
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 5