2-(4-{1-[(3-methoxyphenyl)methyl]-1H-pyrazol-4-yl}-1,2,3,6-tetrahydropyridin-1-yl)-N,N-dimethylacetamide

• ChemBase编号: 699848
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(cn(nc1)Cc1cc(OC)ccc1)C1=CCN(CC(=O)N(C)C)CC1
• Canonical SMILES: COc1cccc(c1)Cn1ncc(c1)C1=CCN(CC1)CC(=O)N(C)C
• InChI: InChI=1S/C20H26N4O2/c1-22(2)20(25)15-23-9-7-17(8-10-23)18-12-21-24(14-18)13-16-5-4-6-19(11-16)26-3/h4-7,11-12,14H,8-10,13,15H2,1-3H3
• InChIKey: PLJMPEATFLTQMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{1-[(3-methoxyphenyl)methyl]-1H-pyrazol-4-yl}-1,2,3,6-tetrahydropyridin-1-yl)-N,N-dimethylacetamide
• IUPAC传统名: 2-(4-{1-[(3-methoxyphenyl)methyl]pyrazol-4-yl}-3,6-dihydro-2H-pyridin-1-yl)-N,N-dimethylacetamide
• 别名: 2-[4-[1-(3-methoxybenzyl)-1H-pyrazol-4-yl]-3,6-dihydropyridin-1(2H)-yl]-N,N-dimethylacetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.028312119
• LogD (pH = 7.4): 1.3386416
• Log P: 1.4634748
• 摩尔折射率: 115.1491 cm^3
• 极化性: 39.41847 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.04
• LOG S: -2.67
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6