4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]piperidine

• ChemBase编号: 593096
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)N1CCC(Cc2nc(no2)C)CC1
• Canonical SMILES: Cc1noc(n1)CC1CCN(CC1)C(=O)c1[nH]nc(c1)c1ccc(s1)C
• InChI: InChI=1S/C18H21N5O2S/c1-11-3-4-16(26-11)14-10-15(21-20-14)18(24)23-7-5-13(6-8-23)9-17-19-12(2)22-25-17/h3-4,10,13H,5-9H2,1-2H3,(H,20,21)
• InChIKey: HYJKPPWMORRTHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.965294
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7117596
• LogD (pH = 7.4): 2.7005825
• Log P: 2.711909
• 摩尔折射率: 101.2576 cm^3
• 极化性: 38.094193 Å^3
• 极化表面积: 87.91 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: 0.85
• LOG S: -2.63
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4