N-[2-(N-methylmethanesulfonamido)ethyl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 335580
• 分子式: C13H18N4O3S2
• 平均质量: 342.43702
• 单一同位素质量: 342.08203246
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NCCN(S(=O)(=O)C)C
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C13H18N4O3S2/c1-9-4-5-12(21-9)10-8-11(16-15-10)13(18)14-6-7-17(2)22(3,19)20/h4-5,8H,6-7H2,1-3H3,(H,14,18)(H,15,16)
• InChIKey: LZXJGLUWAJQMOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(N-methylmethanesulfonamido)ethyl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(N-methylmethanesulfonamido)ethyl]-5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-{2-[methyl(methylsulfonyl)amino]ethyl}-3-(5-methyl-2-thienyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.993606
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.46826875
• LogD (pH = 7.4): 0.45774797
• Log P: 0.4684095
• 摩尔折射率: 86.1997 cm^3
• 极化性: 34.093407 Å^3
• 极化表面积: 95.16 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: 4
• 质子供体: 2
• Log P: 0.54
• LOG S: -2.16
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 5