(2R,6S)-1-(3-methyl-1H-pyrazole-5-carbonyl)-6-phenyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine

• ChemBase编号: 840844
• 分子式: C19H21N3O
• 平均质量: 307.38954
• 单一同位素质量: 307.16846231
• SMILES: c1(C(=O)N2[C@@H](C=CC[C@H]2CC=C)c2ccccc2)[nH]nc(c1)C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)c1[nH]nc(c1)C)c1ccccc1
• InChI: InChI=1S/C19H21N3O/c1-3-8-16-11-7-12-18(15-9-5-4-6-10-15)22(16)19(23)17-13-14(2)20-21-17/h3-7,9-10,12-13,16,18H,1,8,11H2,2H3,(H,20,21)/t16-,18+/m1/s1
• InChIKey: AFFQVEHEGMKUHW-AEFFLSMTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.83002
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1348836
• LogD (pH = 7.4): 3.1334906
• Log P: 3.1350636
• 摩尔折射率: 94.0615 cm^3
• 极化性: 34.854717 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.79
• LOG S: -4.68
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4