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

• ChemBase编号: 385378
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)N(Cc1nc(on1)C1CCC1)C
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)N(Cc1noc(n1)C1CCC1)C
• InChI: InChI=1S/C17H19N5O2S/c1-10-6-7-14(25-10)12-8-13(20-19-12)17(23)22(2)9-15-18-16(24-21-15)11-4-3-5-11/h6-8,11H,3-5,9H2,1-2H3,(H,19,20)
• InChIKey: WZDKDJIONKIQCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.961015
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1218646
• LogD (pH = 7.4): 3.110578
• Log P: 3.1220152
• 摩尔折射率: 96.3854 cm^3
• 极化性: 36.334652 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: 1.15
• LOG S: -2.79
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 5