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

• ChemBase编号: 388547
• 分子式: C13H13N5O2S
• 平均质量: 303.33962
• 单一同位素质量: 303.07899568
• SMILES: c1(c(n[nH]c1)c1sccc1)C(=O)N(Cc1nc(no1)C)C
• Canonical SMILES: Cc1noc(n1)CN(C(=O)c1c[nH]nc1c1cccs1)C
• InChI: InChI=1S/C13H13N5O2S/c1-8-15-11(20-17-8)7-18(2)13(19)9-6-14-16-12(9)10-4-3-5-21-10/h3-6H,7H2,1-2H3,(H,14,16)
• InChIKey: SIGZAVZFZBRRQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.077872
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4374281
• LogD (pH = 7.4): 1.4285998
• Log P: 1.4375478
• 摩尔折射率: 79.4514 cm^3
• 极化性: 29.802816 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: 0.08
• LOG S: -2.79
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4