N-(3-hydroxy-3-phenylpropyl)-N-methyl-3-(1-methyl-1H-pyrazol-5-yl)propanamide

• ChemBase编号: 699846
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: n1(nccc1CCC(=O)N(CCC(c1ccccc1)O)C)C
• Canonical SMILES: O=C(N(CCC(c1ccccc1)O)C)CCc1ccnn1C
• InChI: InChI=1S/C17H23N3O2/c1-19(13-11-16(21)14-6-4-3-5-7-14)17(22)9-8-15-10-12-18-20(15)2/h3-7,10,12,16,21H,8-9,11,13H2,1-2H3
• InChIKey: SQOMPXADXOIPBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxy-3-phenylpropyl)-N-methyl-3-(1-methyl-1H-pyrazol-5-yl)propanamide
• IUPAC传统名: N-(3-hydroxy-3-phenylpropyl)-N-methyl-3-(2-methylpyrazol-3-yl)propanamide
• 别名: N-(3-hydroxy-3-phenylpropyl)-N-methyl-3-(1-methyl-1H-pyrazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.442662
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0419046
• LogD (pH = 7.4): 1.0420223
• Log P: 1.0420239
• 摩尔折射率: 97.9576 cm^3
• 极化性: 33.20323 Å^3
• 极化表面积: 58.36 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: 1
• Log P: 0.75
• LOG S: -2.04
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7