[(2,2-dimethyloxan-4-yl)methyl](methyl)[(1-phenyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 407370
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: n1(ncc(c1)CN(CC1CC(OCC1)(C)C)C)c1ccccc1
• Canonical SMILES: CN(Cc1cnn(c1)c1ccccc1)CC1CCOC(C1)(C)C
• InChI: InChI=1S/C19H27N3O/c1-19(2)11-16(9-10-23-19)13-21(3)14-17-12-20-22(15-17)18-7-5-4-6-8-18/h4-8,12,15-16H,9-11,13-14H2,1-3H3
• InChIKey: LYLREBBJNLDOTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,2-dimethyloxan-4-yl)methyl](methyl)[(1-phenyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: [(2,2-dimethyloxan-4-yl)methyl](methyl)[(1-phenylpyrazol-4-yl)methyl]amine
• 别名: 1-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.04932041
• LogD (pH = 7.4): 1.5718161
• Log P: 3.1193995
• 摩尔折射率: 95.3129 cm^3
• 极化性: 37.33875 Å^3
• 极化表面积: 30.29 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: 3
• 质子供体: 0
• Log P: 3.34
• LOG S: -3.33
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5