N-(4-hydroxybutyl)-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 533045
• 分子式: C13H23N3O2
• 平均质量: 253.34062
• 单一同位素质量: 253.17902699
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCCCCO
• Canonical SMILES: OCCCCNC(=O)c1cc(nn1C)CC(C)C
• InChI: InChI=1S/C13H23N3O2/c1-10(2)8-11-9-12(16(3)15-11)13(18)14-6-4-5-7-17/h9-10,17H,4-8H2,1-3H3,(H,14,18)
• InChIKey: ZPOFAZOAFKJFOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-hydroxybutyl)-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(4-hydroxybutyl)-2-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: N-(4-hydroxybutyl)-3-isobutyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.430363
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8460495
• LogD (pH = 7.4): 0.8461364
• Log P: 0.8461375
• 摩尔折射率: 82.9843 cm^3
• 极化性: 27.026428 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.37
• LOG S: -1.36
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7