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

• ChemBase编号: 503781
• 分子式: C17H21N5
• 平均质量: 295.38214
• 单一同位素质量: 295.1796957
• SMILES: n1(c(c(cn1)C(NCc1cn(nc1)C)C)C)c1ccccc1
• Canonical SMILES: Cn1ncc(c1)CNC(c1cnn(c1C)c1ccccc1)C
• InChI: InChI=1S/C17H21N5/c1-13(18-9-15-10-19-21(3)12-15)17-11-20-22(14(17)2)16-7-5-4-6-8-16/h4-8,10-13,18H,9H2,1-3H3
• InChIKey: MATVSFUILULQHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.13651519
• LogD (pH = 7.4): 1.5973444
• Log P: 2.3858826
• 摩尔折射率: 100.7522 cm^3
• 极化性: 34.395813 Å^3
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.36
• LOG S: -4.13
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 5