(2R,6R)-6-methyl-1-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine

• ChemBase编号: 580595
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N1[C@@H](C=CC[C@H]1CC=C)C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)c1n[nH]c2c1CN(C)CC2)C
• InChI: InChI=1S/C17H24N4O/c1-4-6-13-8-5-7-12(2)21(13)17(22)16-14-11-20(3)10-9-15(14)18-19-16/h4-5,7,12-13H,1,6,8-11H2,2-3H3,(H,18,19)/t12-,13-/m1/s1
• InChIKey: DSJDHGQLKNESKW-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-6-methyl-1-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine
• IUPAC传统名: (2R,6R)-2-methyl-1-{5-methyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridine
• 别名: 3-{[(2R*,6R*)-2-allyl-6-methyl-3,6-dihydropyridin-1(2H)-yl]carbonyl}-5-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 9.846676
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.19944033
• LogD (pH = 7.4): 1.6068568
• Log P: 1.7744626
• 摩尔折射率: 91.1967 cm^3
• 极化性: 33.420586 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 0.63
• LOG S: -1.93
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3