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

• ChemBase编号: 830047
• 分子式: C18H15N5O2S
• 平均质量: 365.409
• 单一同位素质量: 365.09464575
• SMILES: c1(cc(n[nH]1)c1cscc1)C(=O)N(Cc1nc(no1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1[nH]nc(c1)c1cscc1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H15N5O2S/c1-23(10-16-19-17(22-25-16)12-5-3-2-4-6-12)18(24)15-9-14(20-21-15)13-7-8-26-11-13/h2-9,11H,10H2,1H3,(H,20,21)
• InChIKey: OYCWYKKPTIMFPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.236976
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2542949
• LogD (pH = 7.4): 3.2482867
• Log P: 3.2543848
• 摩尔折射率: 110.3315 cm^3
• 极化性: 38.252304 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: 2.12
• LOG S: -3.67
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 5