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

• ChemBase编号: 786445
• 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(CCc1cn(nc1)C)C
• Canonical SMILES: CN(Cc1ccc(o1)c1n[nH]cc1)CCc1cnn(c1)C
• InChI: InChI=1S/C15H19N5O/c1-19(8-6-12-9-17-20(2)10-12)11-13-3-4-15(21-13)14-5-7-16-18-14/h3-5,7,9-10H,6,8,11H2,1-2H3,(H,16,18)
• InChIKey: PPPCPWUJEJNKNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}amine
• IUPAC传统名: methyl[2-(1-methylpyrazol-4-yl)ethyl]{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}amine
• 别名: N-methyl-2-(1-methyl-1H-pyrazol-4-yl)-N-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}ethanamine

理论计算性质

JChem

• Acid pKa: 13.207306
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4140437
• LogD (pH = 7.4): 0.26142928
• Log P: 1.6731445
• 摩尔折射率: 93.5917 cm^3
• 极化性: 31.9386 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