1-{5-[3-cyclopentyl-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl]thiophen-2-yl}ethan-1-one

• ChemBase编号: 749971
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: c1(nc(nn1C1CCN(CC1)C)C1CCCC1)c1sc(cc1)C(=O)C
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1c1ccc(s1)C(=O)C)C1CCCC1
• InChI: InChI=1S/C19H26N4OS/c1-13(24)16-7-8-17(25-16)19-20-18(14-5-3-4-6-14)21-23(19)15-9-11-22(2)12-10-15/h7-8,14-15H,3-6,9-12H2,1-2H3
• InChIKey: BVHHYAFZVGIPDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[3-cyclopentyl-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl]thiophen-2-yl}ethan-1-one
• IUPAC传统名: 1-{5-[5-cyclopentyl-2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]thiophen-2-yl}ethanone
• 别名: 1-{5-[3-cyclopentyl-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl]-2-thienyl}ethanone

理论计算性质

JChem

• Acid pKa: 14.795431
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.42097837
• LogD (pH = 7.4): 2.2125032
• Log P: 3.110977
• 摩尔折射率: 122.9906 cm^3
• 极化性: 39.113735 Å^3
• 极化表面积: 51.02 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: 4
• 质子供体: 0
• Log P: 3.16
• LOG S: -3.5
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4