[(1-ethyl-1H-pyrazol-4-yl)methyl][(2-methoxyphenyl)methyl](pyridin-3-ylmethyl)amine

• ChemBase编号: 850014
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(cn(nc1)CC)CN(Cc1c(OC)cccc1)Cc1cnccc1
• Canonical SMILES: CCn1ncc(c1)CN(Cc1ccccc1OC)Cc1cccnc1
• InChI: InChI=1S/C20H24N4O/c1-3-24-15-18(12-22-24)14-23(13-17-7-6-10-21-11-17)16-19-8-4-5-9-20(19)25-2/h4-12,15H,3,13-14,16H2,1-2H3
• InChIKey: DUXLSYALTYYWIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-pyrazol-4-yl)methyl][(2-methoxyphenyl)methyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: [(1-ethylpyrazol-4-yl)methyl][(2-methoxyphenyl)methyl](pyridin-3-ylmethyl)amine
• 别名: 1-(1-ethyl-1H-pyrazol-4-yl)-N-(2-methoxybenzyl)-N-(pyridin-3-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6285726
• LogD (pH = 7.4): 2.7071745
• Log P: 2.7729132
• 摩尔折射率: 111.7842 cm^3
• 极化性: 38.599144 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.48
• LOG S: -1.46
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8