N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 426009
• 分子式: C14H15N5O3S
• 平均质量: 333.3656
• 单一同位素质量: 333.08956037
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NCc1nc(on1)COC
• Canonical SMILES: COCc1onc(n1)CNC(=O)c1[nH]nc(c1)c1ccc(s1)C
• InChI: InChI=1S/C14H15N5O3S/c1-8-3-4-11(23-8)9-5-10(18-17-9)14(20)15-6-12-16-13(7-21-2)22-19-12/h3-5H,6-7H2,1-2H3,(H,15,20)(H,17,18)
• InChIKey: SRCMFOGTPNVWFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.986705
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5212798
• LogD (pH = 7.4): 1.5106333
• Log P: 1.5214221
• 摩尔折射率: 85.9419 cm^3
• 极化性: 32.36 Å^3
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.16
• LOG S: -3.08
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 6