(furan-2-ylmethyl)[(3-methyl-1H-pyrazol-5-yl)methyl](3-methylbutan-2-yl)amine

• ChemBase编号: 838739
• 分子式: C15H23N3O
• 平均质量: 261.36262
• 单一同位素质量: 261.18411237
• SMILES: c1([nH]nc(c1)C)CN(Cc1occc1)C(C(C)C)C
• Canonical SMILES: CC(C(N(Cc1[nH]nc(c1)C)Cc1ccco1)C)C
• InChI: InChI=1S/C15H23N3O/c1-11(2)13(4)18(10-15-6-5-7-19-15)9-14-8-12(3)16-17-14/h5-8,11,13H,9-10H2,1-4H3,(H,16,17)
• InChIKey: KRZILARWKSRIQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (furan-2-ylmethyl)[(3-methyl-1H-pyrazol-5-yl)methyl](3-methylbutan-2-yl)amine
• IUPAC传统名: (furan-2-ylmethyl)[(5-methyl-2H-pyrazol-3-yl)methyl](3-methylbutan-2-yl)amine
• 别名: (1,2-dimethylpropyl)(2-furylmethyl)[(3-methyl-1H-pyrazol-5-yl)methyl]amine

理论计算性质

JChem

• Acid pKa: 14.608643
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.25770319
• LogD (pH = 7.4): 2.0209737
• Log P: 2.7157958
• 摩尔折射率: 77.9236 cm^3
• 极化性: 29.767307 Å^3
• 极化表面积: 45.06 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: 3
• 质子供体: 1
• Log P: 3.05
• LOG S: -2.71
• 极化表面积: 45.06 Å^2
• 可自由旋转的化学键: 6