3-cyclopentyl-5-(2-methyl-1,3-thiazol-4-yl)-1-{[1,2,4]triazolo[4,3-b]pyridazin-6-yl}-1H-1,2,4-triazole

• ChemBase编号: 547677
• 分子式: C16H16N8S
• 平均质量: 352.41684
• 单一同位素质量: 352.12186355
• SMILES: n1(c(nc(n1)C1CCCC1)c1nc(sc1)C)c1nn2c(nnc2)cc1
• Canonical SMILES: Cc1scc(n1)c1nc(nn1c1ccc2n(n1)cnn2)C1CCCC1
• InChI: InChI=1S/C16H16N8S/c1-10-18-12(8-25-10)16-19-15(11-4-2-3-5-11)22-24(16)14-7-6-13-20-17-9-23(13)21-14/h6-9,11H,2-5H2,1H3
• InChIKey: VAQXQJHSLAECBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopentyl-5-(2-methyl-1,3-thiazol-4-yl)-1-{[1,2,4]triazolo[4,3-b]pyridazin-6-yl}-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopentyl-5-(2-methyl-1,3-thiazol-4-yl)-1-{[1,2,4]triazolo[4,3-b]pyridazin-6-yl}-1,2,4-triazole
• 别名: 6-[3-cyclopentyl-5-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-1-yl][1,2,4]triazolo[4,3-b]pyridazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.9092987
• LogD (pH = 7.4): 2.9094095
• Log P: 2.909411
• 摩尔折射率: 117.4434 cm^3
• 极化性: 35.31135 Å^3
• 极化表面积: 86.68 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: 6
• 质子供体: 0
• Log P: 2.11
• LOG S: -3.57
• 极化表面积: 86.68 Å^2
• 可自由旋转的化学键: 3