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

• ChemBase编号: 847205
• 分子式: C14H17N7S2
• 平均质量: 347.46168
• 单一同位素质量: 347.09868558
• SMILES: c1(nn2c(c1)CNCC2)c1n(ccn1)CCSc1sc(nn1)C
• Canonical SMILES: Cc1nnc(s1)SCCn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C14H17N7S2/c1-10-17-18-14(23-10)22-7-6-20-4-3-16-13(20)12-8-11-9-15-2-5-21(11)19-12/h3-4,8,15H,2,5-7,9H2,1H3
• InChIKey: ISVZENYUVRAAOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{[2-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)ethyl]sulfanyl}-1,3,4-thiadiazole
• IUPAC传统名: 2-methyl-5-{[2-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)ethyl]sulfanyl}-1,3,4-thiadiazole
• 别名: 2-(1-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]ethyl}-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): -1.4044937
• LogD (pH = 7.4): 0.40809214
• Log P: 0.97637093
• 摩尔折射率: 114.9953 cm^3
• 极化性: 35.445934 Å^3
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.13
• LOG S: -1.92
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 5