2-methyl-5-[1-(1-phenylethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-1,3-thiazole

• ChemBase编号: 474125
• 分子式: C16H15N5S
• 平均质量: 309.3888
• 单一同位素质量: 309.10481651
• SMILES: c12nc(c3sc(nc3)C)[nH]c2cnn1C(c1ccccc1)C
• Canonical SMILES: Cc1ncc(s1)c1[nH]c2c(n1)n(nc2)C(c1ccccc1)C
• InChI: InChI=1S/C16H15N5S/c1-10(12-6-4-3-5-7-12)21-16-13(8-18-21)19-15(20-16)14-9-17-11(2)22-14/h3-10H,1-2H3,(H,19,20)
• InChIKey: NFKJBVYHFKFEBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[1-(1-phenylethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-1,3-thiazole
• IUPAC传统名: 2-methyl-5-[1-(1-phenylethyl)-4H-pyrazolo[3,4-d]imidazol-5-yl]-1,3-thiazole
• 别名: 5-(2-methyl-1,3-thiazol-5-yl)-1-(1-phenylethyl)-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.303429
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6375065
• LogD (pH = 7.4): 2.5981808
• Log P: 2.6427588
• 摩尔折射率: 107.6402 cm^3
• 极化性: 33.803635 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 3.69
• LOG S: -4.6
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3