N,N-dimethyl-2-{4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridin-1-yl}acetamide

• ChemBase编号: 794019
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: n1(ncc(c1)C1=CCN(CC(=O)N(C)C)CC1)c1c(C)cccc1
• Canonical SMILES: O=C(N(C)C)CN1CCC(=CC1)c1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C19H24N4O/c1-15-6-4-5-7-18(15)23-13-17(12-20-23)16-8-10-22(11-9-16)14-19(24)21(2)3/h4-8,12-13H,9-11,14H2,1-3H3
• InChIKey: HRBLFMZARDJOOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.65300494
• LogD (pH = 7.4): 1.9483848
• Log P: 2.0680528
• 摩尔折射率: 98.5728 cm^3
• 极化性: 37.59764 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.94
• LOG S: -4.08
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4