1-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-3-(3-methylpiperidin-1-yl)propan-1-one

• ChemBase编号: 623008
• 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)CCN1CC(CCC1)C)C2
• Canonical SMILES: CC1CCCN(C1)CCC(=O)N1CCn2c(C1)cc(n2)Cc1ccccc1
• InChI: InChI=1S/C22H30N4O/c1-18-6-5-10-24(16-18)11-9-22(27)25-12-13-26-21(17-25)15-20(23-26)14-19-7-3-2-4-8-19/h2-4,7-8,15,18H,5-6,9-14,16-17H2,1H3
• InChIKey: KXTYYDLCRZBEMB-UHFFFAOYSA-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}-3-(3-methylpiperidin-1-yl)propan-1-one
• IUPAC传统名: 1-{2-benzyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-3-(3-methylpiperidin-1-yl)propan-1-one
• 别名: 2-benzyl-5-[3-(3-methylpiperidin-1-yl)propanoyl]-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): -0.78792524
• LogD (pH = 7.4): 0.39001963
• Log P: 2.6274333
• 摩尔折射率: 119.7392 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.16
• LOG S: -4.57
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5