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

• ChemBase编号: 519136
• 分子式: C18H17N7S
• 平均质量: 363.43948
• 单一同位素质量: 363.12661458
• SMILES: c1(c2n(c3cc(c4nnc(s4)C)ccc3)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: Cc1nnc(s1)c1cccc(c1)n1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H17N7S/c1-12-21-22-18(26-12)13-3-2-4-14(9-13)24-7-6-20-17(24)16-10-15-11-19-5-8-25(15)23-16/h2-4,6-7,9-10,19H,5,8,11H2,1H3
• InChIKey: QVIZTDVRFHARBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.52785
• LogD (pH = 7.4): 1.2376746
• Log P: 1.804597
• 摩尔折射率: 143.6694 cm^3
• 极化性: 39.68658 Å^3
• 极化表面积: 73.45 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: 5
• 质子供体: 1
• Log P: 1.64
• LOG S: -2.24
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 3