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

• ChemBase编号: 434050
• 分子式: C15H20N4O3S2
• 平均质量: 368.4743
• 单一同位素质量: 368.09768252
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)c1cc(n[nH]1)c1sc(cc1)C
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccc(s1)C)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C15H20N4O3S2/c1-11-4-5-14(23-11)12-10-13(18-17-12)15(20)16-6-9-24(21,22)19-7-2-3-8-19/h4-5,10H,2-3,6-9H2,1H3,(H,16,20)(H,17,18)
• InChIKey: IXYCLJDKGBFULV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.993644
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0262555
• LogD (pH = 7.4): 1.0157356
• Log P: 1.0263962
• 摩尔折射率: 93.8645 cm^3
• 极化性: 37.040833 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: 0.98
• LOG S: -2.72
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 5