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

• ChemBase编号: 643749
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCCc1cc(OC)ccc1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NCCc1cccc(c1)OC)C
• InChI: InChI=1S/C17H23N3O2/c1-4-6-14-12-16(20(2)19-14)17(21)18-10-9-13-7-5-8-15(11-13)22-3/h5,7-8,11-12H,4,6,9-10H2,1-3H3,(H,18,21)
• InChIKey: GJTNEQPVLRKVGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.4403
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5272682
• LogD (pH = 7.4): 2.52736
• Log P: 2.5273612
• 摩尔折射率: 98.4642 cm^3
• 极化性: 32.97527 Å^3
• 极化表面积: 56.15 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: 3
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.16
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 7