N-[2-(2,5-dimethylphenyl)ethyl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 703023
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCCc1c(ccc(c1)C)C
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NCCc1cc(C)ccc1C)C)C
• InChI: InChI=1S/C19H27N3O/c1-13(2)10-17-12-18(22(5)21-17)19(23)20-9-8-16-11-14(3)6-7-15(16)4/h6-7,11-13H,8-10H2,1-5H3,(H,20,23)
• InChIKey: FQEJFSAQNNOFSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,5-dimethylphenyl)ethyl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(2,5-dimethylphenyl)ethyl]-2-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: N-[2-(2,5-dimethylphenyl)ethyl]-3-isobutyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.43847
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9988062
• LogD (pH = 7.4): 3.998893
• Log P: 3.9988942
• 摩尔折射率: 106.632 cm^3
• 极化性: 35.829643 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.41
• LOG S: -4.4
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6