N-benzyl-N-(3-hydroxy-2-methylpropyl)-3-(trimethyl-1H-pyrazol-1-yl)propanamide

• ChemBase编号: 465456
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: n1(nc(c(c1C)C)C)CCC(=O)N(CC(CO)C)Cc1ccccc1
• Canonical SMILES: OCC(CN(C(=O)CCn1nc(c(c1C)C)C)Cc1ccccc1)C
• InChI: InChI=1S/C20H29N3O2/c1-15(14-24)12-22(13-19-8-6-5-7-9-19)20(25)10-11-23-18(4)16(2)17(3)21-23/h5-9,15,24H,10-14H2,1-4H3
• InChIKey: GAJXFJVTAKGIBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-(3-hydroxy-2-methylpropyl)-3-(trimethyl-1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-benzyl-N-(3-hydroxy-2-methylpropyl)-3-(trimethylpyrazol-1-yl)propanamide
• 别名: N-benzyl-N-(3-hydroxy-2-methylpropyl)-3-(3,4,5-trimethyl-1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.439442
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1718225
• LogD (pH = 7.4): 2.1744847
• Log P: 2.1745188
• 摩尔折射率: 112.3301 cm^3
• 极化性: 38.574566 Å^3
• 极化表面积: 58.36 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: 3
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.02
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 8