5-(2-methoxyphenoxymethyl)-N-methyl-N-(3-methylbutyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 389243
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: c1(n[nH]c(c1)COc1c(OC)cccc1)C(=O)N(CCC(C)C)C
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)N(CCC(C)C)C
• InChI: InChI=1S/C18H25N3O3/c1-13(2)9-10-21(3)18(22)15-11-14(19-20-15)12-24-17-8-6-5-7-16(17)23-4/h5-8,11,13H,9-10,12H2,1-4H3,(H,19,20)
• InChIKey: NRZKLQZNGNFHBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methoxyphenoxymethyl)-N-methyl-N-(3-methylbutyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(2-methoxyphenoxymethyl)-N-methyl-N-(3-methylbutyl)-1H-pyrazole-3-carboxamide
• 别名: 5-[(2-methoxyphenoxy)methyl]-N-methyl-N-(3-methylbutyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.08841
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9013102
• LogD (pH = 7.4): 2.900455
• Log P: 2.9013224
• 摩尔折射率: 94.0839 cm^3
• 极化性: 35.662613 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: 1.67
• LOG S: -3.04
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 8