N-cyclohexyl-N-[(4-methoxy-2,5-dimethylphenyl)methyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 643000
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1(C(=O)N(Cc2cc(c(cc2C)OC)C)C2CCCCC2)n(nc(c1)C)C
• Canonical SMILES: COc1cc(C)c(cc1C)CN(C(=O)c1cc(nn1C)C)C1CCCCC1
• InChI: InChI=1S/C22H31N3O2/c1-15-12-21(27-5)16(2)11-18(15)14-25(19-9-7-6-8-10-19)22(26)20-13-17(3)23-24(20)4/h11-13,19H,6-10,14H2,1-5H3
• InChIKey: WOFFJGPXIHEDON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N-[(4-methoxy-2,5-dimethylphenyl)methyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-cyclohexyl-N-[(4-methoxy-2,5-dimethylphenyl)methyl]-2,5-dimethylpyrazole-3-carboxamide
• 别名: N-cyclohexyl-N-(4-methoxy-2,5-dimethylbenzyl)-1,3-dimethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.1432657
• LogD (pH = 7.4): 4.143383
• Log P: 4.143385
• 摩尔折射率: 120.4746 cm^3
• 极化性: 41.297676 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.32
• LOG S: -4.73
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5