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

• ChemBase编号: 598734
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: c1(cn(nc1)C)CN(Cc1oc(cc1)C1OCCCC1)CC(C)C
• Canonical SMILES: CC(CN(Cc1ccc(o1)C1CCCCO1)Cc1cnn(c1)C)C
• InChI: InChI=1S/C19H29N3O2/c1-15(2)11-22(13-16-10-20-21(3)12-16)14-17-7-8-19(24-17)18-6-4-5-9-23-18/h7-8,10,12,15,18H,4-6,9,11,13-14H2,1-3H3
• InChIKey: VVJYYNCQQBVSPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.54860276
• LogD (pH = 7.4): 2.318619
• Log P: 3.0774367
• 摩尔折射率: 107.5086 cm^3
• 极化性: 37.089725 Å^3
• 极化表面积: 43.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.86
• LOG S: -3.05
• 极化表面积: 43.43 Å^2
• 可自由旋转的化学键: 7