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

• ChemBase编号: 676101
• 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)CCNC(=O)C)c1c(c(ccc1)C)C
• Canonical SMILES: CC(=O)NCCN1CCC(=CC1)c1cnn(c1)c1cccc(c1C)C
• InChI: InChI=1S/C20H26N4O/c1-15-5-4-6-20(16(15)2)24-14-19(13-22-24)18-7-10-23(11-8-18)12-9-21-17(3)25/h4-7,13-14H,8-12H2,1-3H3,(H,21,25)
• InChIKey: SLFCKOBKNFAATO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.691882
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6150794
• LogD (pH = 7.4): 2.1967425
• Log P: 2.484944
• 摩尔折射率: 103.3074 cm^3
• 极化性: 39.363327 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.27
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5