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

• ChemBase编号: 818832
• 分子式: C17H25N5OS
• 平均质量: 347.4783
• 单一同位素质量: 347.17798145
• SMILES: n12c(sc(n1)C1CCN(C(=O)C(C)C)CC1)nnc2C1CCCC1
• Canonical SMILES: CC(C(=O)N1CCC(CC1)c1sc2n(n1)c(nn2)C1CCCC1)C
• InChI: InChI=1S/C17H25N5OS/c1-11(2)16(23)21-9-7-13(8-10-21)15-20-22-14(12-5-3-4-6-12)18-19-17(22)24-15/h11-13H,3-10H2,1-2H3
• InChIKey: PHPCDQJTVSARGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6943486
• LogD (pH = 7.4): 2.6943507
• Log P: 2.6943507
• 摩尔折射率: 116.5068 cm^3
• 极化性: 35.730846 Å^3
• 极化表面积: 63.39 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: 2.65
• LOG S: -4.0
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 3