(2R,6S)-6-phenyl-2-(prop-2-en-1-yl)-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}-1,2,3,6-tetrahydropyridine

• ChemBase编号: 437067
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c1(nn2c(c1)CNCC2)C(=O)N1[C@@H](C=CC[C@H]1CC=C)c1ccccc1
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)c1nn2c(c1)CNCC2)c1ccccc1
• InChI: InChI=1S/C21H24N4O/c1-2-7-17-10-6-11-20(16-8-4-3-5-9-16)25(17)21(26)19-14-18-15-22-12-13-24(18)23-19/h2-6,8-9,11,14,17,20,22H,1,7,10,12-13,15H2/t17-,20+/m1/s1
• InChIKey: OCFOXIYCEGXQCH-XLIONFOSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1917703
• LogD (pH = 7.4): 2.6828513
• Log P: 2.900044
• 摩尔折射率: 115.593 cm^3
• 极化性: 39.33324 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.08
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4