1-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethan-1-one

• ChemBase编号: 696408
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c12n(nc(c1)Cc1ccccc1)CCN(C(=O)CN1[C@@H](CCC[C@@H]1C)C)C2
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)Cc1ccccc1)CN1[C@H](C)CCC[C@@H]1C
• InChI: InChI=1S/C22H30N4O/c1-17-7-6-8-18(2)25(17)16-22(27)24-11-12-26-21(15-24)14-20(23-26)13-19-9-4-3-5-10-19/h3-5,9-10,14,17-18H,6-8,11-13,15-16H2,1-2H3/t17-,18+
• InChIKey: PUCXPENJDNLBDS-HDICACEKSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethan-1-one
• IUPAC传统名: 1-{2-benzyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone
• 别名: 2-benzyl-5-{[(2R*,6S*)-2,6-dimethylpiperidin-1-yl]acetyl}-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: 0
• LogD (pH = 5.5): 0.15350008
• LogD (pH = 7.4): 1.9261775
• Log P: 2.8585978
• 摩尔折射率: 119.4058 cm^3
• 极化性: 41.867687 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 3.54
• LOG S: -4.89
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4