methyl[(4-methyl-1H-imidazol-5-yl)methyl][3-(1-methyl-1H-pyrazol-4-yl)propyl]amine

• ChemBase编号: 665112
• 分子式: C13H21N5
• 平均质量: 247.33934
• 单一同位素质量: 247.1796957
• SMILES: c1(c(nc[nH]1)C)CN(CCCc1cn(nc1)C)C
• Canonical SMILES: CN(Cc1[nH]cnc1C)CCCc1cnn(c1)C
• InChI: InChI=1S/C13H21N5/c1-11-13(15-10-14-11)9-17(2)6-4-5-12-7-16-18(3)8-12/h7-8,10H,4-6,9H2,1-3H3,(H,14,15)
• InChIKey: FKRIMBKMCKBRJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(4-methyl-1H-imidazol-5-yl)methyl][3-(1-methyl-1H-pyrazol-4-yl)propyl]amine
• IUPAC传统名: methyl[(5-methyl-3H-imidazol-4-yl)methyl][3-(1-methylpyrazol-4-yl)propyl]amine
• 别名: N-methyl-N-[(4-methyl-1H-imidazol-5-yl)methyl]-3-(1-methyl-1H-pyrazol-4-yl)propan-1-amine

理论计算性质

JChem

• Acid pKa: 14.055932
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1178975
• LogD (pH = 7.4): -0.3168077
• Log P: 0.7331069
• 摩尔折射率: 84.8965 cm^3
• 极化性: 27.723455 Å^3
• 极化表面积: 49.74 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: 3
• 质子供体: 1
• Log P: 0.39
• LOG S: -0.33
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6