[(1,4-dimethyl-1H-pyrazol-5-yl)methyl](furan-2-ylmethyl)(pyridin-2-ylmethyl)amine

• ChemBase编号: 790056
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: c1(n(ncc1C)C)CN(Cc1occc1)Cc1ncccc1
• Canonical SMILES: Cc1cnn(c1CN(Cc1ccco1)Cc1ccccn1)C
• InChI: InChI=1S/C17H20N4O/c1-14-10-19-20(2)17(14)13-21(12-16-7-5-9-22-16)11-15-6-3-4-8-18-15/h3-10H,11-13H2,1-2H3
• InChIKey: BIXQLVWDDQBAEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,4-dimethyl-1H-pyrazol-5-yl)methyl](furan-2-ylmethyl)(pyridin-2-ylmethyl)amine
• IUPAC传统名: [(2,4-dimethylpyrazol-3-yl)methyl](furan-2-ylmethyl)(pyridin-2-ylmethyl)amine
• 别名: 1-(1,4-dimethyl-1H-pyrazol-5-yl)-N-(2-furylmethyl)-N-(pyridin-2-ylmethyl)methanamine

理论计算性质

Provided by Chembridge

• LOG S: -0.55
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 1.75

JChem

• 摩尔折射率: 97.3598 cm^3
• 极化性: 32.85705 Å^3
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7598389
• LogD (pH = 7.4): 2.141051
• Log P: 2.1489174