(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1-{pyrazolo[1,5-a]pyridine-7-carbonyl}-1,2,3,6-tetrahydropyridine

• ChemBase编号: 688212
• 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)n2c(ccn2)ccc1
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)c1cccc2n1ncc2)C
• InChI: InChI=1S/C17H19N3O/c1-3-6-14-8-4-7-13(2)19(14)17(21)16-10-5-9-15-11-12-18-20(15)16/h3-5,7,9-14H,1,6,8H2,2H3/t13-,14-/m1/s1
• InChIKey: JQSWOWCWWNWUEC-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1-{pyrazolo[1,5-a]pyridine-7-carbonyl}-1,2,3,6-tetrahydropyridine
• IUPAC传统名: (2R,6R)-2-methyl-6-(prop-2-en-1-yl)-1-{pyrazolo[1,5-a]pyridine-7-carbonyl}-5,6-dihydro-2H-pyridine
• 别名: 7-{[(2R*,6R*)-2-allyl-6-methyl-3,6-dihydropyridin-1(2H)-yl]carbonyl}pyrazolo[1,5-a]pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8617272
• LogD (pH = 7.4): 2.861781
• Log P: 2.8617816
• 摩尔折射率: 95.8385 cm^3
• 极化性: 32.159264 Å^3
• 极化表面积: 37.61 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: 0
• Log P: 2.34
• LOG S: -3.25
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 3