methyl[(1-methyl-1H-imidazol-5-yl)methyl][(trimethyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 512913
• 分子式: C13H21N5
• 平均质量: 247.33934
• 单一同位素质量: 247.1796957
• SMILES: c1(c(n(nc1C)C)C)CN(Cc1n(cnc1)C)C
• Canonical SMILES: CN(Cc1c(C)nn(c1C)C)Cc1cncn1C
• InChI: InChI=1S/C13H21N5/c1-10-13(11(2)18(5)15-10)8-16(3)7-12-6-14-9-17(12)4/h6,9H,7-8H2,1-5H3
• InChIKey: NPXOKHXEPMDESR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1-methyl-1H-imidazol-5-yl)methyl][(trimethyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: methyl[(3-methylimidazol-4-yl)methyl][(trimethylpyrazol-4-yl)methyl]amine
• 别名: N-methyl-1-(1-methyl-1H-imidazol-5-yl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.92003936
• LogD (pH = 7.4): 0.24992917
• Log P: 0.42311442
• 摩尔折射率: 85.5869 cm^3
• 极化性: 27.633518 Å^3
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.29
• LOG S: -1.55
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 4