[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl][(1-methyl-1H-imidazol-2-yl)methyl]amine

• ChemBase编号: 363068
• 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(NCc1n(ccn1)C)C)C)c1ccccc1
• Canonical SMILES: CC(c1cnn(c1C)c1ccccc1)NCc1nccn1C
• InChI: InChI=1S/C17H21N5/c1-13(19-12-17-18-9-10-21(17)3)16-11-20-22(14(16)2)15-7-5-4-6-8-15/h4-11,13,19H,12H2,1-3H3
• InChIKey: MCJDMPYXEDLXAJ-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-imidazol-2-yl)methyl]amine
• IUPAC传统名: [1-(5-methyl-1-phenylpyrazol-4-yl)ethyl][(1-methylimidazol-2-yl)methyl]amine
• 别名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethanamine

理论计算性质

Provided by Chembridge

• LOG S: -3.97
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 1.09

JChem

• 摩尔折射率: 89.0273 cm^3
• 极化性: 34.403576 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
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6912513
• LogD (pH = 7.4): 1.9802233
• Log P: 2.1363952