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

• ChemBase编号: 852020
• 分子式: C15H15N5OS
• 平均质量: 313.3775
• 单一同位素质量: 313.09973113
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NCc1ncc(nc1)C
• Canonical SMILES: Cc1ncc(nc1)CNC(=O)c1[nH]nc(c1)c1ccc(s1)C
• InChI: InChI=1S/C15H15N5OS/c1-9-6-17-11(7-16-9)8-18-15(21)13-5-12(19-20-13)14-4-3-10(2)22-14/h3-7H,8H2,1-2H3,(H,18,21)(H,19,20)
• InChIKey: BJARAMMBELAJGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.988216
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2296447
• LogD (pH = 7.4): 1.219009
• Log P: 1.2298021
• 摩尔折射率: 84.6765 cm^3
• 极化性: 32.765594 Å^3
• 极化表面积: 83.56 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: 4
• 质子供体: 2
• Log P: 0.67
• LOG S: -2.06
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4