N-[1-(4-ethoxyphenyl)propyl]-3-(1-methyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 543673
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: n1n(cc(c1)CCC(=O)NC(c1ccc(cc1)OCC)CC)C
• Canonical SMILES: CCOc1ccc(cc1)C(NC(=O)CCc1cnn(c1)C)CC
• InChI: InChI=1S/C18H25N3O2/c1-4-17(15-7-9-16(10-8-15)23-5-2)20-18(22)11-6-14-12-19-21(3)13-14/h7-10,12-13,17H,4-6,11H2,1-3H3,(H,20,22)
• InChIKey: JJUOUZXWYRJRLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-ethoxyphenyl)propyl]-3-(1-methyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-[1-(4-ethoxyphenyl)propyl]-3-(1-methylpyrazol-4-yl)propanamide
• 别名: N-[1-(4-ethoxyphenyl)propyl]-3-(1-methyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.339972
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7627602
• LogD (pH = 7.4): 2.7628622
• Log P: 2.7628634
• 摩尔折射率: 102.3561 cm^3
• 极化性: 35.10118 Å^3
• 极化表面积: 56.15 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: 1
• Log P: 2.14
• LOG S: -3.33
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 8