N-(4-hydroxybutyl)-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 677818
• 分子式: C15H19N3O3
• 平均质量: 289.32966
• 单一同位素质量: 289.14264148
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)NCCCCO
• Canonical SMILES: OCCCCNC(=O)c1cc([nH]n1)COc1ccccc1
• InChI: InChI=1S/C15H19N3O3/c19-9-5-4-8-16-15(20)14-10-12(17-18-14)11-21-13-6-2-1-3-7-13/h1-3,6-7,10,19H,4-5,8-9,11H2,(H,16,20)(H,17,18)
• InChIKey: UZFNIHMJAHFPDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-hydroxybutyl)-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-(4-hydroxybutyl)-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• 别名: N-(4-hydroxybutyl)-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.11439
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.1115156
• LogD (pH = 7.4): 1.1035217
• Log P: 1.1116198
• 摩尔折射率: 80.1041 cm^3
• 极化性: 30.095469 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: -0.11
• LOG S: -2.53
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 8