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

• ChemBase编号: 471524
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1(ncc(c1)C1=CCN(CC(=O)N(C)C)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1)C1=CCN(CC1)CC(=O)N(C)C
• InChI: InChI=1S/C19H24N4O2/c1-21(2)19(24)14-22-10-8-15(9-11-22)16-12-20-23(13-16)17-4-6-18(25-3)7-5-17/h4-8,12-13H,9-11,14H2,1-3H3
• InChIKey: YZYICCHZNPHMJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(4-methoxyphenyl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridin-1-yl}-N,N-dimethylacetamide
• IUPAC传统名: 2-{4-[1-(4-methoxyphenyl)pyrazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl}-N,N-dimethylacetamide
• 别名: 2-[4-[1-(4-methoxyphenyl)-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): -0.018219067
• LogD (pH = 7.4): 1.277259
• Log P: 1.39696
• 摩尔折射率: 99.9948 cm^3
• 极化性: 38.333866 Å^3
• 极化表面积: 50.6 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: 4
• 质子供体: 0
• Log P: 2.57
• LOG S: -3.88
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5