2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]ethan-1-one

• ChemBase编号: 598786
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)N1[C@@H](C=CC[C@H]1CC=C)C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)Cn1nc(c(c1C)C(=O)C)C)C
• InChI: InChI=1S/C18H25N3O2/c1-6-8-16-10-7-9-12(2)21(16)17(23)11-20-14(4)18(15(5)22)13(3)19-20/h6-7,9,12,16H,1,8,10-11H2,2-5H3/t12-,16-/m1/s1
• InChIKey: DHHXKWNPTLVXPN-MLGOLLRUSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(2R,6R)-2-methyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridin-1-yl]ethanone
• 别名: 1-(1-{2-[(2R*,6R*)-2-allyl-6-methyl-3,6-dihydropyridin-1(2H)-yl]-2-oxoethyl}-3,5-dimethyl-1H-pyrazol-4-yl)ethanone

理论计算性质

JChem

• Acid pKa: 15.319858
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5481603
• LogD (pH = 7.4): 1.5486761
• Log P: 1.5486828
• 摩尔折射率: 103.9169 cm^3
• 极化性: 34.656075 Å^3
• 极化表面积: 55.2 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: 0
• Log P: 3.09
• LOG S: -4.14
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5