N-ethyl-N-[2-(3-methylphenoxy)ethyl]-1-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 782423
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1(C(=O)N(CCOc2cc(ccc2)C)CC)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)N(CCOc1cccc(c1)C)CC
• InChI: InChI=1S/C18H25N3O2/c1-4-11-21-17(9-10-19-21)18(22)20(5-2)12-13-23-16-8-6-7-15(3)14-16/h6-10,14H,4-5,11-13H2,1-3H3
• InChIKey: DHLMOBDUOQTGQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-(3-methylphenoxy)ethyl]-1-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-ethyl-N-[2-(3-methylphenoxy)ethyl]-2-propylpyrazole-3-carboxamide
• 别名: N-ethyl-N-[2-(3-methylphenoxy)ethyl]-1-propyl-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): 3.0126948
• LogD (pH = 7.4): 3.0127087
• Log P: 3.0127087
• 摩尔折射率: 103.3253 cm^3
• 极化性: 34.821625 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 3.58
• LOG S: -4.56
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 8