1-(3-{1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1H-imidazol-2-yl}phenyl)ethan-1-one

• ChemBase编号: 641699
• 分子式: C20H16N4OS
• 平均质量: 360.43224
• 单一同位素质量: 360.10448215
• SMILES: n1(c(ncc1)c1cc(C(=O)C)ccc1)c1cc(c2nnc(s2)C)ccc1
• Canonical SMILES: Cc1nnc(s1)c1cccc(c1)n1ccnc1c1cccc(c1)C(=O)C
• InChI: InChI=1S/C20H16N4OS/c1-13(25)15-5-3-6-16(11-15)19-21-9-10-24(19)18-8-4-7-17(12-18)20-23-22-14(2)26-20/h3-12H,1-2H3
• InChIKey: TZSAPWAIKAQHNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1H-imidazol-2-yl}phenyl)ethan-1-one
• IUPAC传统名: 1-(3-{1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]imidazol-2-yl}phenyl)ethanone
• 别名: 1-(3-{1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1H-imidazol-2-yl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 15.94457
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8316996
• LogD (pH = 7.4): 3.2318068
• Log P: 3.2417092
• 摩尔折射率: 134.3843 cm^3
• 极化性: 40.374733 Å^3
• 极化表面积: 60.67 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: 0
• Log P: 4.47
• LOG S: -5.64
• 极化表面积: 60.67 Å^2
• 可自由旋转的化学键: 4