(butan-2-yl)[(1-ethyl-1H-pyrazol-4-yl)methyl](3-phenylprop-2-yn-1-yl)amine

• ChemBase编号: 664653
• 分子式: C19H25N3
• 平均质量: 295.4219
• 单一同位素质量: 295.20484782
• SMILES: c1(cn(nc1)CC)CN(CC#Cc1ccccc1)C(CC)C
• Canonical SMILES: CCC(N(Cc1cnn(c1)CC)CC#Cc1ccccc1)C
• InChI: InChI=1S/C19H25N3/c1-4-17(3)21(15-19-14-20-22(5-2)16-19)13-9-12-18-10-7-6-8-11-18/h6-8,10-11,14,16-17H,4-5,13,15H2,1-3H3
• InChIKey: YCMBKINSIPHVFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (butan-2-yl)[(1-ethyl-1H-pyrazol-4-yl)methyl](3-phenylprop-2-yn-1-yl)amine
• IUPAC传统名: [(1-ethylpyrazol-4-yl)methyl](3-phenylprop-2-yn-1-yl)sec-butylamine
• 别名: N-(sec-butyl)-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-phenylprop-2-yn-1-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8966632
• LogD (pH = 7.4): 3.6320245
• Log P: 4.193533
• 摩尔折射率: 102.1886 cm^3
• 极化性: 35.524204 Å^3
• 极化表面积: 21.06 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: 2
• 质子供体: 0
• Log P: 3.71
• LOG S: -3.51
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 8