N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-5-(oxolan-2-yl)thiophene-2-carboxamide

• ChemBase编号: 765560
• 分子式: C17H23N3O2S
• 平均质量: 333.44842
• 单一同位素质量: 333.15109799
• SMILES: c1(sc(cc1)C1OCCC1)C(=O)N(CCc1c([nH]nc1C)C)C
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)N(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C17H23N3O2S/c1-11-13(12(2)19-18-11)8-9-20(3)17(21)16-7-6-15(23-16)14-5-4-10-22-14/h6-7,14H,4-5,8-10H2,1-3H3,(H,18,19)
• InChIKey: ARIZICUVCAEXHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-5-(oxolan-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-5-(oxolan-2-yl)thiophene-2-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-5-(tetrahydro-2-furanyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 15.186694
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3027573
• LogD (pH = 7.4): 2.3061073
• Log P: 2.3061502
• 摩尔折射率: 93.1783 cm^3
• 极化性: 34.63608 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.28
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5