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

• ChemBase编号: 839967
• 分子式: C14H17N7S
• 平均质量: 315.39668
• 单一同位素质量: 315.12661458
• SMILES: c1(nn2c(c1)CNCC2)c1n(Cc2nnc(s2)CC)ccn1
• Canonical SMILES: CCc1nnc(s1)Cn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C14H17N7S/c1-2-12-17-18-13(22-12)9-20-5-4-16-14(20)11-7-10-8-15-3-6-21(10)19-11/h4-5,7,15H,2-3,6,8-9H2,1H3
• InChIKey: NIKYEIJOTXFDOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-5-[(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)methyl]-1,3,4-thiadiazole
• IUPAC传统名: 2-ethyl-5-[(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)methyl]-1,3,4-thiadiazole
• 别名: 2-{1-[(5-ethyl-1,3,4-thiadiazol-2-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7517458
• LogD (pH = 7.4): 0.051966246
• Log P: 0.62004375
• 摩尔折射率: 107.0374 cm^3
• 极化性: 32.359955 Å^3
• 极化表面积: 73.45 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: 5
• 质子供体: 1
• Log P: -1.12
• LOG S: -0.85
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 4