2-methyl-5-{3-[3-(1-methyl-1H-pyrazol-3-yl)phenyl]phenyl}-1,3,4-thiadiazole

• ChemBase编号: 444497
• 分子式: C19H16N4S
• 平均质量: 332.42214
• 单一同位素质量: 332.10956753
• SMILES: c1(nnc(s1)C)c1cc(c2cc(c3nn(cc3)C)ccc2)ccc1
• Canonical SMILES: Cn1ccc(n1)c1cccc(c1)c1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C19H16N4S/c1-13-20-21-19(24-13)17-8-4-6-15(12-17)14-5-3-7-16(11-14)18-9-10-23(2)22-18/h3-12H,1-2H3
• InChIKey: QTYYZADNOBWTJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{3-[3-(1-methyl-1H-pyrazol-3-yl)phenyl]phenyl}-1,3,4-thiadiazole
• IUPAC传统名: 2-methyl-5-{3-[3-(1-methylpyrazol-3-yl)phenyl]phenyl}-1,3,4-thiadiazole
• 别名: 2-methyl-5-[3'-(1-methyl-1H-pyrazol-3-yl)-3-biphenylyl]-1,3,4-thiadiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.004158
• LogD (pH = 7.4): 4.0042863
• Log P: 4.004288
• 摩尔折射率: 119.7353 cm^3
• 极化性: 39.83015 Å^3
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.94
• LOG S: -4.99
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 3