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

• ChemBase编号: 634951
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: c1(C(=O)N(Cc2sc(cc2)C)CCN(C)C)c(n[nH]c1)c1ccccc1
• Canonical SMILES: CN(CCN(C(=O)c1c[nH]nc1c1ccccc1)Cc1ccc(s1)C)C
• InChI: InChI=1S/C20H24N4OS/c1-15-9-10-17(26-15)14-24(12-11-23(2)3)20(25)18-13-21-22-19(18)16-7-5-4-6-8-16/h4-10,13H,11-12,14H2,1-3H3,(H,21,22)
• InChIKey: VNMLSORHWXMPAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-3-phenyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-3-phenyl-1H-pyrazole-4-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-[(5-methyl-2-thienyl)methyl]-3-phenyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.775376
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0564748
• LogD (pH = 7.4): 2.8117874
• Log P: 3.9103577
• 摩尔折射率: 107.9593 cm^3
• 极化性: 41.668728 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 7