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

• ChemBase编号: 449408
• 分子式: C18H22N6S
• 平均质量: 354.47248
• 单一同位素质量: 354.16266573
• SMILES: n12c(sc(n1)C1CN(c3ncccc3)CCC1)nnc2C1CCCC1
• Canonical SMILES: C1CCC(C1)c1nnc2n1nc(s2)C1CCCN(C1)c1ccccn1
• InChI: InChI=1S/C18H22N6S/c1-2-7-13(6-1)16-20-21-18-24(16)22-17(25-18)14-8-5-11-23(12-14)15-9-3-4-10-19-15/h3-4,9-10,13-14H,1-2,5-8,11-12H2
• InChIKey: VHGNPQBKSUWAJP-UHFFFAOYSA-N

名称和登记号

名称

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

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7675414
• LogD (pH = 7.4): 3.6039956
• Log P: 3.647747
• 摩尔折射率: 121.5353 cm^3
• 极化性: 36.88343 Å^3
• 极化表面积: 59.21 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: 4
• 质子供体: 0
• Log P: 2.92
• LOG S: -4.28
• 极化表面积: 59.21 Å^2
• 可自由旋转的化学键: 3