ethyl({[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl})(oxan-2-ylmethyl)amine

• ChemBase编号: 511915
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: n1(ncc(c1)CN(CC1OCCCC1)CC)c1c(OC)cccc1
• Canonical SMILES: CCN(Cc1cnn(c1)c1ccccc1OC)CC1CCCCO1
• InChI: InChI=1S/C19H27N3O2/c1-3-21(15-17-8-6-7-11-24-17)13-16-12-20-22(14-16)18-9-4-5-10-19(18)23-2/h4-5,9-10,12,14,17H,3,6-8,11,13,15H2,1-2H3
• InChIKey: SYTSXTAKMSKMRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl})(oxan-2-ylmethyl)amine
• IUPAC传统名: ethyl({[1-(2-methoxyphenyl)pyrazol-4-yl]methyl})(oxan-2-ylmethyl)amine
• 别名: N-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-(tetrahydro-2H-pyran-2-ylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.54235893
• LogD (pH = 7.4): 2.3117142
• Log P: 3.0627556
• 摩尔折射率: 97.0299 cm^3
• 极化性: 37.995533 Å^3
• 极化表面积: 39.52 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: 3.39
• LOG S: -3.49
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 7