N-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-3-(thiophen-3-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 756188
• 分子式: C14H15N5O2S
• 平均质量: 317.3662
• 单一同位素质量: 317.09464575
• SMILES: c1(cc(n[nH]1)c1cscc1)C(=O)N(CCc1nc(on1)C)C
• Canonical SMILES: Cc1onc(n1)CCN(C(=O)c1[nH]nc(c1)c1cscc1)C
• InChI: InChI=1S/C14H15N5O2S/c1-9-15-13(18-21-9)3-5-19(2)14(20)12-7-11(16-17-12)10-4-6-22-8-10/h4,6-8H,3,5H2,1-2H3,(H,16,17)
• InChIKey: ITFBNRVLGJGFLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-3-(thiophen-3-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-5-(thiophen-3-yl)-2H-pyrazole-3-carboxamide
• 别名: N-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-3-(3-thienyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.24523
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6017368
• LogD (pH = 7.4): 1.5958414
• Log P: 1.6018256
• 摩尔折射率: 84.2442 cm^3
• 极化性: 31.626389 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.06
• LOG S: -3.89
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 5