N-(2-hydroxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-phenylprop-2-ynamide

• ChemBase编号: 645862
• 分子式: C16H17N3O2
• 平均质量: 283.32508
• 单一同位素质量: 283.1320768
• SMILES: c1(cn(nc1)C)CN(C(=O)C#Cc1ccccc1)CCO
• Canonical SMILES: OCCN(C(=O)C#Cc1ccccc1)Cc1cnn(c1)C
• InChI: InChI=1S/C16H17N3O2/c1-18-12-15(11-17-18)13-19(9-10-20)16(21)8-7-14-5-3-2-4-6-14/h2-6,11-12,20H,9-10,13H2,1H3
• InChIKey: HEALVIVUFDFYGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-phenylprop-2-ynamide
• IUPAC传统名: N-(2-hydroxyethyl)-N-[(1-methylpyrazol-4-yl)methyl]-3-phenylprop-2-ynamide
• 别名: N-(2-hydroxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-phenyl-2-propynamide

理论计算性质

JChem

• Acid pKa: 15.571817
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2547642
• LogD (pH = 7.4): 1.2548435
• Log P: 1.2548444
• 摩尔折射率: 89.8722 cm^3
• 极化性: 30.260048 Å^3
• 极化表面积: 58.36 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: 4
• 质子供体: 1
• Log P: 0.69
• LOG S: -3.23
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6