1-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole

• ChemBase编号: 818413
• 分子式: C16H18N8S
• 平均质量: 354.43272
• 单一同位素质量: 354.13751362
• SMILES: c1(nn2c(c1)CNCC2)c1n(ccn1)CCc1nc2n(nc(s2)C)c1
• Canonical SMILES: Cc1nn2c(s1)nc(c2)CCn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C16H18N8S/c1-11-20-24-10-12(19-16(24)25-11)2-5-22-6-4-18-15(22)14-8-13-9-17-3-7-23(13)21-14/h4,6,8,10,17H,2-3,5,7,9H2,1H3
• InChIKey: LUHABTMEEPTCPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole
• IUPAC传统名: 1-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazole
• 别名: 2-{1-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)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): -1.1870606
• LogD (pH = 7.4): 0.6308786
• Log P: 1.1992314
• 摩尔折射率: 137.4806 cm^3
• 极化性: 36.144993 Å^3
• 极化表面积: 77.86 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: -1.01
• LOG S: -1.22
• 极化表面积: 77.86 Å^2
• 可自由旋转的化学键: 4