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

• ChemBase编号: 344091
• 分子式: C19H21FN4OS
• 平均质量: 372.4596432
• 单一同位素质量: 372.14201053
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)NCC(c1c(ccs1)C)N(C)C
• Canonical SMILES: CN(C(c1sccc1C)CNC(=O)c1c[nH]nc1c1cccc(c1)F)C
• InChI: InChI=1S/C19H21FN4OS/c1-12-7-8-26-18(12)16(24(2)3)11-21-19(25)15-10-22-23-17(15)13-5-4-6-14(20)9-13/h4-10,16H,11H2,1-3H3,(H,21,25)(H,22,23)
• InChIKey: PHRMVXKPUTXLMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.687723
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0611967
• LogD (pH = 7.4): 2.833682
• Log P: 3.6127057
• 摩尔折射率: 102.9341 cm^3
• 极化性: 39.47354 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: 3.04
• LOG S: -4.51
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6