[(1,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl){[5-(oxan-2-yl)furan-2-yl]methyl}amine

• ChemBase编号: 525003
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: c1(c(n(nc1)C)C)CN(Cc1oc(cc1)C1OCCCC1)C
• Canonical SMILES: CN(Cc1cnn(c1C)C)Cc1ccc(o1)C1CCCCO1
• InChI: InChI=1S/C17H25N3O2/c1-13-14(10-18-20(13)3)11-19(2)12-15-7-8-17(22-15)16-6-4-5-9-21-16/h7-8,10,16H,4-6,9,11-12H2,1-3H3
• InChIKey: GMPLDSPUHGPJTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl){[5-(oxan-2-yl)furan-2-yl]methyl}amine
• IUPAC传统名: [(1,5-dimethylpyrazol-4-yl)methyl](methyl){[5-(oxan-2-yl)furan-2-yl]methyl}amine
• 别名: 1-(1,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-{[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.2314174
• LogD (pH = 7.4): 1.7775384
• Log P: 2.0326948
• 摩尔折射率: 98.9141 cm^3
• 极化性: 33.32978 Å^3
• 极化表面积: 43.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.94
• LOG S: -2.06
• 极化表面积: 43.43 Å^2
• 可自由旋转的化学键: 5