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

• ChemBase编号: 587734
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: c1(cc(n[nH]1)c1c(OC)cccc1)C(=O)N(CCOc1cc(ccc1)C)CC
• Canonical SMILES: CCN(C(=O)c1[nH]nc(c1)c1ccccc1OC)CCOc1cccc(c1)C
• InChI: InChI=1S/C22H25N3O3/c1-4-25(12-13-28-17-9-7-8-16(2)14-17)22(26)20-15-19(23-24-20)18-10-5-6-11-21(18)27-3/h5-11,14-15H,4,12-13H2,1-3H3,(H,23,24)
• InChIKey: IEAIYUSYCBXULQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-(2-methoxyphenyl)-N-[2-(3-methylphenoxy)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-ethyl-5-(2-methoxyphenyl)-N-[2-(3-methylphenoxy)ethyl]-2H-pyrazole-3-carboxamide
• 别名: N-ethyl-3-(2-methoxyphenyl)-N-[2-(3-methylphenoxy)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.153359
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8850033
• LogD (pH = 7.4): 3.8776972
• Log P: 3.8851068
• 摩尔折射率: 110.0641 cm^3
• 极化性: 42.85442 Å^3
• 极化表面积: 67.45 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: 4
• 质子供体: 1
• Log P: 4.13
• LOG S: -5.49
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 8