N-{1-[4-(dimethylamino)phenyl]propan-2-yl}-3-(3-fluorophenyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 819961
• 分子式: C21H23FN4O
• 平均质量: 366.4319232
• 单一同位素质量: 366.1855896
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)NC(Cc1ccc(N(C)C)cc1)C
• Canonical SMILES: CC(NC(=O)c1c[nH]nc1c1cccc(c1)F)Cc1ccc(cc1)N(C)C
• InChI: InChI=1S/C21H23FN4O/c1-14(11-15-7-9-18(10-8-15)26(2)3)24-21(27)19-13-23-25-20(19)16-5-4-6-17(22)12-16/h4-10,12-14H,11H2,1-3H3,(H,23,25)(H,24,27)
• InChIKey: NBEGXNPDXMMFOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-(dimethylamino)phenyl]propan-2-yl}-3-(3-fluorophenyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{1-[4-(dimethylamino)phenyl]propan-2-yl}-3-(3-fluorophenyl)-1H-pyrazole-4-carboxamide
• 别名: N-{2-[4-(dimethylamino)phenyl]-1-methylethyl}-3-(3-fluorophenyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.6750765
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.9643238
• LogD (pH = 7.4): 4.0615735
• Log P: 4.065277
• 摩尔折射率: 106.9161 cm^3
• 极化性: 40.514904 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: 2
• 质子供体: 2
• Log P: 3.48
• LOG S: -4.84
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6