N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 823431
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1(cn(nc1)C(C)C)C(=O)N(CCOc1cc(cc(c1)C)C)C
• Canonical SMILES: Cc1cc(OCCN(C(=O)c2cnn(c2)C(C)C)C)cc(c1)C
• InChI: InChI=1S/C18H25N3O2/c1-13(2)21-12-16(11-19-21)18(22)20(5)6-7-23-17-9-14(3)8-15(4)10-17/h8-13H,6-7H2,1-5H3
• InChIKey: PDQLUYJHSJTPTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethylphenoxy)ethyl]-1-isopropyl-N-methylpyrazole-4-carboxamide
• 别名: N-[2-(3,5-dimethylphenoxy)ethyl]-1-isopropyl-N-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1433616
• LogD (pH = 7.4): 3.1433735
• Log P: 3.1433737
• 摩尔折射率: 103.6352 cm^3
• 极化性: 34.743057 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 2.52
• LOG S: -3.65
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6