(butan-2-yl)[(1,3-dimethyl-1H-pyrazol-5-yl)methyl](3-phenylprop-2-yn-1-yl)amine

• ChemBase编号: 553993
• 分子式: C19H25N3
• 平均质量: 295.4219
• 单一同位素质量: 295.20484782
• SMILES: c1(n(nc(c1)C)C)CN(CC#Cc1ccccc1)C(CC)C
• Canonical SMILES: CCC(N(Cc1cc(nn1C)C)CC#Cc1ccccc1)C
• InChI: InChI=1S/C19H25N3/c1-5-17(3)22(15-19-14-16(2)20-21(19)4)13-9-12-18-10-7-6-8-11-18/h6-8,10-11,14,17H,5,13,15H2,1-4H3
• InChIKey: SCHFRVUQPTZIDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (butan-2-yl)[(1,3-dimethyl-1H-pyrazol-5-yl)methyl](3-phenylprop-2-yn-1-yl)amine
• IUPAC传统名: [(2,5-dimethylpyrazol-3-yl)methyl](3-phenylprop-2-yn-1-yl)sec-butylamine
• 别名: N-(sec-butyl)-N-[(1,3-dimethyl-1H-pyrazol-5-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): 1.9656359
• LogD (pH = 7.4): 3.5726264
• Log P: 3.8880963
• 摩尔折射率: 101.909 cm^3
• 极化性: 35.441845 Å^3
• 极化表面积: 21.06 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: 0
• Log P: 3.44
• LOG S: -3.29
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 7