4-(3-hydroxy-3-methylbutyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}benzamide

• ChemBase编号: 413251
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: n1[nH]c(cc1CNC(=O)c1ccc(cc1)CCC(O)(C)C)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C18H25N3O3/c1-18(2,23)9-8-13-4-6-14(7-5-13)17(22)19-11-15-10-16(12-24-3)21-20-15/h4-7,10,23H,8-9,11-12H2,1-3H3,(H,19,22)(H,20,21)
• InChIKey: SCPXBHXHTOGPMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxy-3-methylbutyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}benzamide
• IUPAC传统名: 4-(3-hydroxy-3-methylbutyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}benzamide
• 别名: 4-(3-hydroxy-3-methylbutyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 11.778544
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6164622
• LogD (pH = 7.4): 1.6164826
• Log P: 1.6165009
• 摩尔折射率: 94.4844 cm^3
• 极化性: 35.530434 Å^3
• 极化表面积: 87.24 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: 3
• Log P: 1.14
• LOG S: -2.59
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 8