N-{3-[1-(cyclohex-2-en-1-yl)-1,2,5,6-tetrahydropyridin-3-yl]-1-methyl-1H-pyrazol-5-yl}-2-methoxyacetamide

• ChemBase编号: 468741
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(cc(nn1C)C1=CCCN(C1)C1C=CCCC1)NC(=O)COC
• Canonical SMILES: Cn1nc(cc1NC(=O)COC)C1=CCCN(C1)C1CCCC=C1
• InChI: InChI=1S/C18H26N4O2/c1-21-17(19-18(23)13-24-2)11-16(20-21)14-7-6-10-22(12-14)15-8-4-3-5-9-15/h4,7-8,11,15H,3,5-6,9-10,12-13H2,1-2H3,(H,19,23)
• InChIKey: SPUUCGZODJSGMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[1-(cyclohex-2-en-1-yl)-1,2,5,6-tetrahydropyridin-3-yl]-1-methyl-1H-pyrazol-5-yl}-2-methoxyacetamide
• IUPAC传统名: N-{5-[1-(cyclohex-2-en-1-yl)-5,6-dihydro-2H-pyridin-3-yl]-2-methylpyrazol-3-yl}-2-methoxyacetamide
• 别名: N-[3-(1-cyclohex-2-en-1-yl-1,2,5,6-tetrahydropyridin-3-yl)-1-methyl-1H-pyrazol-5-yl]-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.847289
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.542265
• LogD (pH = 7.4): 1.2201507
• Log P: 1.9102665
• 摩尔折射率: 108.5476 cm^3
• 极化性: 36.230015 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 1.72
• LOG S: -3.08
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5