N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-4-(1H-pyrazol-3-yl)benzamide

• ChemBase编号: 442712
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: c1(C(CNC(=O)c2ccc(c3n[nH]cc3)cc2)N(C)C)c(ccs1)C
• Canonical SMILES: CN(C(c1sccc1C)CNC(=O)c1ccc(cc1)c1n[nH]cc1)C
• InChI: InChI=1S/C19H22N4OS/c1-13-9-11-25-18(13)17(23(2)3)12-20-19(24)15-6-4-14(5-7-15)16-8-10-21-22-16/h4-11,17H,12H2,1-3H3,(H,20,24)(H,21,22)
• InChIKey: VLFLVBLNZULHJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.367387
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.91836673
• LogD (pH = 7.4): 2.691422
• Log P: 3.6140094
• 摩尔折射率: 102.7177 cm^3
• 极化性: 39.81256 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 2.78
• LOG S: -4.16
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6