N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-1-ethyl-5-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 520125
• 分子式: C16H24N4OS
• 平均质量: 320.45296
• 单一同位素质量: 320.16708241
• SMILES: c1(c(n(nc1)CC)C)C(=O)NCC(c1c(ccs1)C)N(C)C
• Canonical SMILES: CCn1ncc(c1C)C(=O)NCC(c1sccc1C)N(C)C
• InChI: InChI=1S/C16H24N4OS/c1-6-20-12(3)13(9-18-20)16(21)17-10-14(19(4)5)15-11(2)7-8-22-15/h7-9,14H,6,10H2,1-5H3,(H,17,21)
• InChIKey: APVBADPJCIAAJT-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-5-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-1-ethyl-5-methylpyrazole-4-carboxamide
• 别名: N-[2-(dimethylamino)-2-(3-methyl-2-thienyl)ethyl]-1-ethyl-5-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.744929
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.43455878
• LogD (pH = 7.4): 1.3383934
• Log P: 2.260979
• 摩尔折射率: 103.0678 cm^3
• 极化性: 34.244255 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: 2.37
• LOG S: -3.56
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6