[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl][1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]amine

• ChemBase编号: 581315
• 分子式: C19H25N5
• 平均质量: 323.4353
• 单一同位素质量: 323.21099583
• SMILES: n1(c(c(cn1)C(NCc1c(n(nc1)CC)C)C)C)c1ccccc1
• Canonical SMILES: CCn1ncc(c1C)CNC(c1cnn(c1C)c1ccccc1)C
• InChI: InChI=1S/C19H25N5/c1-5-23-15(3)17(12-21-23)11-20-14(2)19-13-22-24(16(19)4)18-9-7-6-8-10-18/h6-10,12-14,20H,5,11H2,1-4H3
• InChIKey: HPIMFHTYNVIJHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl][1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: [(1-ethyl-5-methylpyrazol-4-yl)methyl][1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]amine
• 别名: N-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3676215
• LogD (pH = 7.4): 2.0983033
• Log P: 2.942252
• 摩尔折射率: 110.6505 cm^3
• 极化性: 38.0058 Å^3
• 极化表面积: 47.67 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: 5
• 质子供体: 1
• Log P: 2.11
• LOG S: -4.92
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 5