N-{[4-(hydroxymethyl)phenyl]methyl}-3-(1-methyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 860374
• 分子式: C15H19N3O2
• 平均质量: 273.33026
• 单一同位素质量: 273.14772686
• SMILES: n1n(cc(c1)CCC(=O)NCc1ccc(cc1)CO)C
• Canonical SMILES: OCc1ccc(cc1)CNC(=O)CCc1cnn(c1)C
• InChI: InChI=1S/C15H19N3O2/c1-18-10-14(9-17-18)6-7-15(20)16-8-12-2-4-13(11-19)5-3-12/h2-5,9-10,19H,6-8,11H2,1H3,(H,16,20)
• InChIKey: CYQIBZPGROJQGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(hydroxymethyl)phenyl]methyl}-3-(1-methyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-{[4-(hydroxymethyl)phenyl]methyl}-3-(1-methylpyrazol-4-yl)propanamide
• 别名: N-[4-(hydroxymethyl)benzyl]-3-(1-methyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.849366
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.85717636
• LogD (pH = 7.4): 0.8572783
• Log P: 0.85727966
• 摩尔折射率: 89.0174 cm^3
• 极化性: 29.518007 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6
• 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: -2.19
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6