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

• ChemBase编号: 552917
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)N(Cc1c(C)cccc1)CCCC
• Canonical SMILES: CCCCN(C(=O)c1[nH]nc(c1)c1cccc(c1)OC)Cc1ccccc1C
• InChI: InChI=1S/C23H27N3O2/c1-4-5-13-26(16-19-10-7-6-9-17(19)2)23(27)22-15-21(24-25-22)18-11-8-12-20(14-18)28-3/h6-12,14-15H,4-5,13,16H2,1-3H3,(H,24,25)
• InChIKey: KHHUFTKFKTZXAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.326791
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.9325414
• LogD (pH = 7.4): 4.9276366
• Log P: 4.9326215
• 摩尔折射率: 113.2495 cm^3
• 极化性: 44.035114 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: 3.84
• LOG S: -5.23
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 8