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

• ChemBase编号: 653650
• 分子式: C16H21N5S
• 平均质量: 315.43644
• 单一同位素质量: 315.1517667
• SMILES: c1(c2n(C(c3nc(sc3)C)C)ccn2)n[nH]c(c1)C(C)(C)C
• Canonical SMILES: Cc1scc(n1)C(n1ccnc1c1n[nH]c(c1)C(C)(C)C)C
• InChI: InChI=1S/C16H21N5S/c1-10(13-9-22-11(2)18-13)21-7-6-17-15(21)12-8-14(20-19-12)16(3,4)5/h6-10H,1-5H3,(H,19,20)
• InChIKey: ZDVVPACCYFKXPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.486331
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3186874
• LogD (pH = 7.4): 3.4134989
• Log P: 3.4148805
• 摩尔折射率: 99.1033 cm^3
• 极化性: 34.23688 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: 2.09
• LOG S: -3.29
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4