(2R,6S)-1-(1-ethyl-1H-pyrazole-3-carbonyl)-6-phenyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine

• ChemBase编号: 443542
• 分子式: C20H23N3O
• 平均质量: 321.41612
• 单一同位素质量: 321.18411237
• SMILES: c1(C(=O)N2[C@@H](C=CC[C@H]2CC=C)c2ccccc2)nn(cc1)CC
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)c1ccn(n1)CC)c1ccccc1
• InChI: InChI=1S/C20H23N3O/c1-3-9-17-12-8-13-19(16-10-6-5-7-11-16)23(17)20(24)18-14-15-22(4-2)21-18/h3,5-8,10-11,13-15,17,19H,1,4,9,12H2,2H3/t17-,19+/m1/s1
• InChIKey: WPRMUQOUORXCCE-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-1-(1-ethyl-1H-pyrazole-3-carbonyl)-6-phenyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine
• IUPAC传统名: (2S,6R)-1-(1-ethylpyrazole-3-carbonyl)-2-phenyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridine
• 别名: (2R*,6S*)-2-allyl-1-[(1-ethyl-1H-pyrazol-3-yl)carbonyl]-6-phenyl-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9500256
• LogD (pH = 7.4): 3.9500268
• Log P: 3.9500268
• 摩尔折射率: 109.1851 cm^3
• 极化性: 36.700745 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 3.94
• LOG S: -4.91
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5