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

• ChemBase编号: 548278
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: c1(c2n[nH]cc2)oc(cc1)CN(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: CN(Cc1ccc(o1)c1n[nH]cc1)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C19H19N5O/c1-23(14-17-7-8-19(25-17)18-9-11-20-22-18)13-15-3-5-16(6-4-15)24-12-2-10-21-24/h2-12H,13-14H2,1H3,(H,20,22)
• InChIKey: DRWJMEGEFXMWSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.207285
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2961252
• LogD (pH = 7.4): 2.06588
• Log P: 3.0424416
• 摩尔折射率: 98.295 cm^3
• 极化性: 38.713463 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: 3.06
• LOG S: -3.24
• 极化表面积: 62.88 Å^2
• 可自由旋转的化学键: 6