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

• ChemBase编号: 746211
• 分子式: C15H22N4OS
• 平均质量: 306.42638
• 单一同位素质量: 306.15143234
• SMILES: c1(n(ncc1)CC)C(=O)NCC(c1c(ccs1)C)N(C)C
• Canonical SMILES: CCn1nccc1C(=O)NCC(c1sccc1C)N(C)C
• InChI: InChI=1S/C15H22N4OS/c1-5-19-12(6-8-17-19)15(20)16-10-13(18(3)4)14-11(2)7-9-21-14/h6-9,13H,5,10H2,1-4H3,(H,16,20)
• InChIKey: WORVMJXFICUZTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.403146
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7140617
• LogD (pH = 7.4): 1.0588621
• Log P: 1.9814187
• 摩尔折射率: 97.7956 cm^3
• 极化性: 32.485474 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.43
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6