[(3-methyl-1H-pyrazol-5-yl)methyl](3-phenylprop-2-yn-1-yl)propylamine

• ChemBase编号: 515218
• 分子式: C17H21N3
• 平均质量: 267.36874
• 单一同位素质量: 267.17354769
• SMILES: c1([nH]nc(c1)C)CN(CC#Cc1ccccc1)CCC
• Canonical SMILES: CCCN(Cc1[nH]nc(c1)C)CC#Cc1ccccc1
• InChI: InChI=1S/C17H21N3/c1-3-11-20(14-17-13-15(2)18-19-17)12-7-10-16-8-5-4-6-9-16/h4-6,8-9,13H,3,11-12,14H2,1-2H3,(H,18,19)
• InChIKey: FGFSRMPGBBDAPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-methyl-1H-pyrazol-5-yl)methyl](3-phenylprop-2-yn-1-yl)propylamine
• IUPAC传统名: [(5-methyl-2H-pyrazol-3-yl)methyl](3-phenylprop-2-yn-1-yl)propylamine
• 别名: N-[(3-methyl-1H-pyrazol-5-yl)methyl]-3-phenyl-N-propylprop-2-yn-1-amine

理论计算性质

JChem

• Acid pKa: 14.608462
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7253574
• LogD (pH = 7.4): 3.1655304
• Log P: 3.3478453
• 摩尔折射率: 82.2742 cm^3
• 极化性: 31.833057 Å^3
• 极化表面积: 31.92 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: 2
• 质子供体: 1
• Log P: 3.12
• LOG S: -2.81
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 7