4-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: 593053
• 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(Cc2c(ncs2)c2ccccc2)ccn1
• Canonical SMILES: c1ccc(cc1)c1ncsc1Cn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C19H18N6S/c1-2-4-14(5-3-1)18-17(26-13-22-18)12-24-8-7-21-19(24)16-10-15-11-20-6-9-25(15)23-16/h1-5,7-8,10,13,20H,6,9,11-12H2
• InChIKey: WODQIYCDWLFOQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-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: 4-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-[(4-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): 0.3985315
• LogD (pH = 7.4): 2.204416
• Log P: 2.7725384
• 摩尔折射率: 123.0683 cm^3
• 极化性: 40.548824 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: 1.09
• LOG S: -1.77
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 4