1-methyl-4-({5-[3-(5-methylthiophen-2-yl)-1H-pyrazol-5-yl]-1,2,4-oxadiazol-3-yl}methyl)piperidine

• ChemBase编号: 671589
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: c1(c2nc(no2)CC2CCN(CC2)C)cc(n[nH]1)c1sc(cc1)C
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)c1[nH]nc(c1)c1ccc(s1)C
• InChI: InChI=1S/C17H21N5OS/c1-11-3-4-15(24-11)13-10-14(20-19-13)17-18-16(21-23-17)9-12-5-7-22(2)8-6-12/h3-4,10,12H,5-9H2,1-2H3,(H,19,20)
• InChIKey: BKYBMZWXMFROFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-({5-[3-(5-methylthiophen-2-yl)-1H-pyrazol-5-yl]-1,2,4-oxadiazol-3-yl}methyl)piperidine
• IUPAC传统名: 1-methyl-4-({5-[5-(5-methylthiophen-2-yl)-2H-pyrazol-3-yl]-1,2,4-oxadiazol-3-yl}methyl)piperidine
• 别名: 1-methyl-4-({5-[3-(5-methyl-2-thienyl)-1H-pyrazol-5-yl]-1,2,4-oxadiazol-3-yl}methyl)piperidine

理论计算性质

JChem

• Acid pKa: 8.47387
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.34451446
• LogD (pH = 7.4): 2.034737
• Log P: 2.839282
• 摩尔折射率: 106.9768 cm^3
• 极化性: 37.51717 Å^3
• 极化表面积: 70.84 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: 5
• 质子供体: 1
• Log P: 2.92
• LOG S: -3.18
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 4