N,5-dimethyl-N-[(4-phenoxyphenyl)methyl]-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 676175
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(C(=O)N(Cc2ccc(Oc3ccccc3)cc2)C)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N(Cc1ccc(cc1)Oc1ccccc1)C
• InChI: InChI=1S/C22H25N3O2/c1-4-14-25-17(2)21(15-23-25)22(26)24(3)16-18-10-12-20(13-11-18)27-19-8-6-5-7-9-19/h5-13,15H,4,14,16H2,1-3H3
• InChIKey: PUGKBQCFVNVDPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-N-[(4-phenoxyphenyl)methyl]-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N,5-dimethyl-N-[(4-phenoxyphenyl)methyl]-1-propylpyrazole-4-carboxamide
• 别名: N,5-dimethyl-N-(4-phenoxybenzyl)-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.0027065
• LogD (pH = 7.4): 4.00275
• Log P: 4.0027504
• 摩尔折射率: 119.1089 cm^3
• 极化性: 40.78436 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 4.09
• LOG S: -5.34
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7