1-methyl-N-[1-(2-propoxyphenyl)ethyl]-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 775934
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NC(c1c(OCCC)cccc1)C
• Canonical SMILES: CCCOc1ccccc1C(NC(=O)c1cc(nn1C)CCC)C
• InChI: InChI=1S/C19H27N3O2/c1-5-9-15-13-17(22(4)21-15)19(23)20-14(3)16-10-7-8-11-18(16)24-12-6-2/h7-8,10-11,13-14H,5-6,9,12H2,1-4H3,(H,20,23)
• InChIKey: KHYGOFJEKYZULO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[1-(2-propoxyphenyl)ethyl]-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-N-[1-(2-propoxyphenyl)ethyl]-5-propylpyrazole-3-carboxamide
• 别名: 1-methyl-N-[1-(2-propoxyphenyl)ethyl]-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.467376
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5345135
• LogD (pH = 7.4): 3.534604
• Log P: 3.5346053
• 摩尔折射率: 107.4006 cm^3
• 极化性: 36.6544 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: 3.54
• LOG S: -4.63
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 8