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

• ChemBase编号: 778539
• 分子式: C20H21N5S
• 平均质量: 363.47924
• 单一同位素质量: 363.1517667
• SMILES: c1(c(nc(s1)C)C)c1cc(c2nn(Cc3n(ccn3)CC)cc2)ccc1
• Canonical SMILES: CCn1ccnc1Cn1ccc(n1)c1cccc(c1)c1sc(nc1C)C
• InChI: InChI=1S/C20H21N5S/c1-4-24-11-9-21-19(24)13-25-10-8-18(23-25)16-6-5-7-17(12-16)20-14(2)22-15(3)26-20/h5-12H,4,13H2,1-3H3
• InChIKey: UYCDLRROTKVTLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4783142
• LogD (pH = 7.4): 3.205303
• Log P: 3.2509942
• 摩尔折射率: 115.4262 cm^3
• 极化性: 42.129375 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: 3.64
• LOG S: -4.96
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 5