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

• ChemBase编号: 440903
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: c1(c2n[nH]cc2)oc(cc1)CN(CCn1c(ncc1)C)C
• Canonical SMILES: CN(Cc1ccc(o1)c1n[nH]cc1)CCn1ccnc1C
• InChI: InChI=1S/C15H19N5O/c1-12-16-7-8-20(12)10-9-19(2)11-13-3-4-15(21-13)14-5-6-17-18-14/h3-8H,9-11H2,1-2H3,(H,17,18)
• InChIKey: GYVZPNJKVZWESB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}amine
• IUPAC传统名: methyl[2-(2-methylimidazol-1-yl)ethyl]{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}amine
• 别名: N-methyl-2-(2-methyl-1H-imidazol-1-yl)-N-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}ethanamine

理论计算性质

JChem

• Acid pKa: 13.207294
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.4571104
• LogD (pH = 7.4): 0.06677774
• Log P: 1.2621417
• 摩尔折射率: 81.7019 cm^3
• 极化性: 31.94574 Å^3
• 极化表面积: 62.88 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: 4
• 质子供体: 1
• Log P: 1.35
• LOG S: -1.43
• 极化表面积: 62.88 Å^2
• 可自由旋转的化学键: 6