1-ethyl-N-[3-(3-ethylphenoxy)propyl]-N,5-dimethyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 779315
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1(c(n(nc1)CC)C)C(=O)N(CCCOc1cc(ccc1)CC)C
• Canonical SMILES: CCc1cccc(c1)OCCCN(C(=O)c1cnn(c1C)CC)C
• InChI: InChI=1S/C19H27N3O2/c1-5-16-9-7-10-17(13-16)24-12-8-11-21(4)19(23)18-14-20-22(6-2)15(18)3/h7,9-10,13-14H,5-6,8,11-12H2,1-4H3
• InChIKey: GHACTJPDMNAPLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[3-(3-ethylphenoxy)propyl]-N,5-dimethyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-ethyl-N-[3-(3-ethylphenoxy)propyl]-N,5-dimethylpyrazole-4-carboxamide
• 别名: 1-ethyl-N-[3-(3-ethylphenoxy)propyl]-N,5-dimethyl-1H-pyrazole-4-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 3
• 质子供体: 0
• Log P: 3.64
• LOG S: -4.71
• 极化表面积: 47.36 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9174228
• LogD (pH = 7.4): 2.9174664
• Log P: 2.9174669
• 摩尔折射率: 108.7913 cm^3
• 极化性: 36.582016 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 8