N-[(5-methylfuran-2-yl)methyl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 825056
• 分子式: C15H15N3O2S
• 平均质量: 301.3635
• 单一同位素质量: 301.08849774
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NCc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)CNC(=O)c1[nH]nc(c1)c1ccc(s1)C
• InChI: InChI=1S/C15H15N3O2S/c1-9-3-5-11(20-9)8-16-15(19)13-7-12(17-18-13)14-6-4-10(2)21-14/h3-7H,8H2,1-2H3,(H,16,19)(H,17,18)
• InChIKey: JYVZGXAJKORLCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.987819
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.7119703
• LogD (pH = 7.4): 2.7013102
• Log P: 2.712113
• 摩尔折射率: 82.4616 cm^3
• 极化性: 31.424498 Å^3
• 极化表面积: 70.92 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: 3
• 质子供体: 2
• Log P: 2.33
• LOG S: -3.39
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 4