3-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-1H-indazole

• ChemBase编号: 589756
• 分子式: C17H19N3O
• 平均质量: 281.35226
• 单一同位素质量: 281.15281224
• SMILES: c1(C(=O)N2[C@@H](C=CC[C@H]2CC=C)C)n[nH]c2c1cccc2
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)c1n[nH]c2c1cccc2)C
• InChI: InChI=1S/C17H19N3O/c1-3-7-13-9-6-8-12(2)20(13)17(21)16-14-10-4-5-11-15(14)18-19-16/h3-6,8,10-13H,1,7,9H2,2H3,(H,18,19)/t12-,13-/m1/s1
• InChIKey: PYLJHWPJUVZQDE-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-1H-indazole
• IUPAC传统名: 3-[(2R,6R)-2-methyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridine-1-carbonyl]-1H-indazole
• 别名: 3-{[(2R*,6R*)-2-allyl-6-methyl-3,6-dihydropyridin-1(2H)-yl]carbonyl}-1H-indazole

理论计算性质

JChem

• Acid pKa: 10.18467
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1207466
• LogD (pH = 7.4): 3.1200604
• Log P: 3.1207554
• 摩尔折射率: 85.6842 cm^3
• 极化性: 32.87233 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.2
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3