N-[1-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 790790
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NC(c1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(ccc1OC)C(NC(=O)c1cc(nn1CC)C(C)C)C
• InChI: InChI=1S/C19H27N3O3/c1-7-22-16(11-15(21-22)12(2)3)19(23)20-13(4)14-8-9-17(24-5)18(10-14)25-6/h8-13H,7H2,1-6H3,(H,20,23)
• InChIKey: DNBFXJYLOPEIKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[1-(3,4-dimethoxyphenyl)ethyl]-2-ethyl-5-isopropylpyrazole-3-carboxamide
• 别名: N-[1-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-3-isopropyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.500748
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9527583
• LogD (pH = 7.4): 2.9528284
• Log P: 2.9528291
• 摩尔折射率: 109.3133 cm^3
• 极化性: 37.3391 Å^3
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.65
• LOG S: -3.98
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 7