4-{4-[1-(2,4-dimethylphenyl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridin-1-yl}butanamide

• ChemBase编号: 583367
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: n1(ncc(c1)C1=CCN(CC1)CCCC(=O)N)c1c(cc(cc1)C)C
• Canonical SMILES: NC(=O)CCCN1CCC(=CC1)c1cnn(c1)c1ccc(cc1C)C
• InChI: InChI=1S/C20H26N4O/c1-15-5-6-19(16(2)12-15)24-14-18(13-22-24)17-7-10-23(11-8-17)9-3-4-20(21)25/h5-7,12-14H,3-4,8-11H2,1-2H3,(H2,21,25)
• InChIKey: RMPMWZLIRSIHGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.263243
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.19298108
• LogD (pH = 7.4): 1.5626965
• Log P: 2.659796
• 摩尔折射率: 103.275 cm^3
• 极化性: 39.361797 Å^3
• 极化表面积: 64.15 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: 3
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.18
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 6