N-[1-(2-methoxyphenoxy)propan-2-yl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 680301
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NC(COc1c(OC)cccc1)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NC(COc1ccccc1OC)C
• InChI: InChI=1S/C18H25N3O3/c1-5-10-21-14(3)15(11-19-21)18(22)20-13(2)12-24-17-9-7-6-8-16(17)23-4/h6-9,11,13H,5,10,12H2,1-4H3,(H,20,22)
• InChIKey: ZFRFHBACEOVCPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-methoxyphenoxy)propan-2-yl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[1-(2-methoxyphenoxy)propan-2-yl]-5-methyl-1-propylpyrazole-4-carboxamide
• 别名: N-[2-(2-methoxyphenoxy)-1-methylethyl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.8481
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.457223
• LogD (pH = 7.4): 2.4572666
• Log P: 2.4572673
• 摩尔折射率: 104.793 cm^3
• 极化性: 35.50674 Å^3
• 极化表面积: 65.38 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: 2.84
• LOG S: -4.04
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 8