2-{3-[3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]piperidin-1-yl}pyridine

• ChemBase编号: 549903
• 分子式: C17H22N6S
• 平均质量: 342.46178
• 单一同位素质量: 342.16266573
• SMILES: n12c(sc(n1)C1CN(c3ncccc3)CCC1)nnc2CC(C)C
• Canonical SMILES: CC(Cc1nnc2n1nc(s2)C1CCCN(C1)c1ccccn1)C
• InChI: InChI=1S/C17H22N6S/c1-12(2)10-15-19-20-17-23(15)21-16(24-17)13-6-5-9-22(11-13)14-7-3-4-8-18-14/h3-4,7-8,12-13H,5-6,9-11H2,1-2H3
• InChIKey: PPOBDNKCFBJKTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]piperidin-1-yl}pyridine
• IUPAC传统名: 2-{3-[3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]piperidin-1-yl}pyridine
• 别名: 3-isobutyl-6-(1-pyridin-2-ylpiperidin-3-yl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

理论计算性质

JChem

• 极化表面积: 59.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5307307
• LogD (pH = 7.4): 3.3671856
• Log P: 3.4109373
• 摩尔折射率: 118.7106 cm^3
• 极化性: 35.768127 Å^3

Provided by Chembridge

• 极化表面积: 59.21 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.11