N-(3,3-dimethylbutyl)-5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 456034
• 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)NCCC(C)(C)C
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)NCCC(C)(C)C
• InChI: InChI=1S/C18H25N3O3/c1-18(2,3)9-10-19-17(22)14-11-13(20-21-14)12-24-16-8-6-5-7-15(16)23-4/h5-8,11H,9-10,12H2,1-4H3,(H,19,22)(H,20,21)
• InChIKey: VHESIINTRDRMBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.114328
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9775891
• LogD (pH = 7.4): 2.9695942
• Log P: 2.9776933
• 摩尔折射率: 93.6623 cm^3
• 极化性: 35.66266 Å^3
• 极化表面积: 76.24 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: 2
• Log P: 2.11
• LOG S: -3.42
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 8