2-phenyl-5-[(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)methyl]-1,3-thiazole

• ChemBase编号: 318338
• 分子式: C19H18N6S
• 平均质量: 362.45142
• 单一同位素质量: 362.13136561
• SMILES: c1(nn2c(c1)CNCC2)c1n(Cc2sc(nc2)c2ccccc2)ccn1
• Canonical SMILES: c1ccc(cc1)c1ncc(s1)Cn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C19H18N6S/c1-2-4-14(5-3-1)19-22-12-16(26-19)13-24-8-7-21-18(24)17-10-15-11-20-6-9-25(15)23-17/h1-5,7-8,10,12,20H,6,9,11,13H2
• InChIKey: BEBNBBKLALOJGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-5-[(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)methyl]-1,3-thiazole
• IUPAC传统名: 2-phenyl-5-[(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)methyl]-1,3-thiazole
• 别名: 2-{1-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1H-imidazol-2-yl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3895151
• LogD (pH = 7.4): 2.1961014
• Log P: 2.764233
• 摩尔折射率: 133.4057 cm^3
• 极化性: 39.86967 Å^3
• 极化表面积: 60.56 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: 1
• Log P: 1.19
• LOG S: -1.85
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 4