methyl[(4-methyl-1H-imidazol-2-yl)methyl]{[3-(5-methylfuran-2-yl)-1H-pyrazol-5-yl]methyl}amine

• ChemBase编号: 463253
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: c1(n[nH]c(c1)CN(Cc1nc(c[nH]1)C)C)c1oc(cc1)C
• Canonical SMILES: CN(Cc1[nH]cc(n1)C)Cc1[nH]nc(c1)c1ccc(o1)C
• InChI: InChI=1S/C15H19N5O/c1-10-7-16-15(17-10)9-20(3)8-12-6-13(19-18-12)14-5-4-11(2)21-14/h4-7H,8-9H2,1-3H3,(H,16,17)(H,18,19)
• InChIKey: SPFVCHLYEKWAGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(4-methyl-1H-imidazol-2-yl)methyl]{[3-(5-methylfuran-2-yl)-1H-pyrazol-5-yl]methyl}amine
• IUPAC传统名: methyl[(4-methyl-1H-imidazol-2-yl)methyl]{[5-(5-methylfuran-2-yl)-2H-pyrazol-3-yl]methyl}amine
• 别名: N-methyl-1-[3-(5-methyl-2-furyl)-1H-pyrazol-5-yl]-N-[(4-methyl-1H-imidazol-2-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 11.851107
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.37990507
• LogD (pH = 7.4): 1.210055
• Log P: 1.242251
• 摩尔折射率: 81.9563 cm^3
• 极化性: 31.947601 Å^3
• 极化表面积: 73.74 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: 4
• 质子供体: 2
• Log P: 1.92
• LOG S: -3.06
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 5