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

• ChemBase编号: 585969
• 分子式: C15H20N6O
• 平均质量: 300.3589
• 单一同位素质量: 300.16985929
• SMILES: c1(n(cnn1)C(C)C)CN(Cc1oc(c2n[nH]cc2)cc1)C
• Canonical SMILES: CN(Cc1nncn1C(C)C)Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C15H20N6O/c1-11(2)21-10-17-19-15(21)9-20(3)8-12-4-5-14(22-12)13-6-7-16-18-13/h4-7,10-11H,8-9H2,1-3H3,(H,16,18)
• InChIKey: NJBTXUUMIFCUNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.207278
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.27423483
• LogD (pH = 7.4): 0.9280422
• Log P: 0.94792694
• 摩尔折射率: 86.4954 cm^3
• 极化性: 32.981243 Å^3
• 极化表面积: 75.77 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: 5
• 质子供体: 1
• Log P: 1.66
• LOG S: -1.8
• 极化表面积: 75.77 Å^2
• 可自由旋转的化学键: 6