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

• ChemBase编号: 334982
• 分子式: C18H17N5S
• 平均质量: 335.42608
• 单一同位素质量: 335.12046657
• SMILES: n1n(ccc1c1cc(c2cn(nc2)C)ccc1)Cc1nc(sc1)C
• Canonical SMILES: Cn1ncc(c1)c1cccc(c1)c1ccn(n1)Cc1csc(n1)C
• InChI: InChI=1S/C18H17N5S/c1-13-20-17(12-24-13)11-23-7-6-18(21-23)15-5-3-4-14(8-15)16-9-19-22(2)10-16/h3-10,12H,11H2,1-2H3
• InChIKey: PYECJHPAXGKMFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0959513
• LogD (pH = 7.4): 3.0970554
• Log P: 3.0970695
• 摩尔折射率: 117.5047 cm^3
• 极化性: 38.50952 Å^3
• 极化表面积: 48.53 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: 0
• Log P: 2.97
• LOG S: -4.18
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 4