N-(3-hydroxy-3-phenylpropyl)-N-methyl-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 682441
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c1([nH]nc(c1)CCC)C(=O)N(CCC(c1ccccc1)O)C
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N(CCC(c1ccccc1)O)C
• InChI: InChI=1S/C17H23N3O2/c1-3-7-14-12-15(19-18-14)17(22)20(2)11-10-16(21)13-8-5-4-6-9-13/h4-6,8-9,12,16,21H,3,7,10-11H2,1-2H3,(H,18,19)
• InChIKey: RBMSJICAHVCAKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxy-3-phenylpropyl)-N-methyl-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(3-hydroxy-3-phenylpropyl)-N-methyl-5-propyl-2H-pyrazole-3-carboxamide
• 别名: N-(3-hydroxy-3-phenylpropyl)-N-methyl-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.772914
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9258505
• LogD (pH = 7.4): 1.924203
• Log P: 1.925996
• 摩尔折射率: 87.7546 cm^3
• 极化性: 32.99593 Å^3
• 极化表面积: 69.22 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: 2.22
• LOG S: -3.29
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 7