N-[(2-fluorophenyl)methyl]-3-(3-methoxyphenyl)-N-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 677914
• 分子式: C21H22FN3O2
• 平均质量: 367.4166832
• 单一同位素质量: 367.16960518
• SMILES: c1(C(=O)N(Cc2c(F)cccc2)CCC)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: CCCN(C(=O)c1c[nH]nc1c1cccc(c1)OC)Cc1ccccc1F
• InChI: InChI=1S/C21H22FN3O2/c1-3-11-25(14-16-7-4-5-10-19(16)22)21(26)18-13-23-24-20(18)15-8-6-9-17(12-15)27-2/h4-10,12-13H,3,11,14H2,1-2H3,(H,23,24)
• InChIKey: CIRNRPLEXANPTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-3-(3-methoxyphenyl)-N-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-3-(3-methoxyphenyl)-N-propyl-1H-pyrazole-4-carboxamide
• 别名: N-(2-fluorobenzyl)-3-(3-methoxyphenyl)-N-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.594092
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.197305
• LogD (pH = 7.4): 4.1970563
• Log P: 4.197332
• 摩尔折射率: 103.9462 cm^3
• 极化性: 40.046993 Å^3
• 极化表面积: 58.22 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: 3.22
• LOG S: -4.63
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7