N-butyl-N-[(2-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 765553
• 分子式: C22H24FN3O2
• 平均质量: 381.4432632
• 单一同位素质量: 381.18525524
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)N(Cc1c(F)cccc1)CCCC
• Canonical SMILES: CCCCN(C(=O)c1[nH]nc(c1)c1cccc(c1)OC)Cc1ccccc1F
• InChI: InChI=1S/C22H24FN3O2/c1-3-4-12-26(15-17-8-5-6-11-19(17)23)22(27)21-14-20(24-25-21)16-9-7-10-18(13-16)28-2/h5-11,13-14H,3-4,12,15H2,1-2H3,(H,24,25)
• InChIKey: QUBLNPOIRPDJLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N-[(2-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-butyl-N-[(2-fluorophenyl)methyl]-5-(3-methoxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-butyl-N-(2-fluorobenzyl)-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.326713
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.561822
• LogD (pH = 7.4): 4.556916
• Log P: 4.561902
• 摩尔折射率: 108.4247 cm^3
• 极化性: 41.889038 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.43
• LOG S: -4.91
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 8