N-[3-(2-ethylphenoxy)propyl]-N-methyl-3-(1H-pyrazol-4-yl)propanamide

• ChemBase编号: 742773
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: n1[nH]cc(c1)CCC(=O)N(CCCOc1c(CC)cccc1)C
• Canonical SMILES: CCc1ccccc1OCCCN(C(=O)CCc1c[nH]nc1)C
• InChI: InChI=1S/C18H25N3O2/c1-3-16-7-4-5-8-17(16)23-12-6-11-21(2)18(22)10-9-15-13-19-20-14-15/h4-5,7-8,13-14H,3,6,9-12H2,1-2H3,(H,19,20)
• InChIKey: WWOBBITXCRJARK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-ethylphenoxy)propyl]-N-methyl-3-(1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-[3-(2-ethylphenoxy)propyl]-N-methyl-3-(1H-pyrazol-4-yl)propanamide
• 别名: N-[3-(2-ethylphenoxy)propyl]-N-methyl-3-(1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.310016
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6620128
• LogD (pH = 7.4): 2.6621537
• Log P: 2.6621556
• 摩尔折射率: 92.3294 cm^3
• 极化性: 35.110294 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.85
• LOG S: -3.93
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 9