3-(1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperidin-2-yl)pyridine

• ChemBase编号: 782489
• 分子式: C17H23N5
• 平均质量: 297.39802
• 单一同位素质量: 297.19534576
• SMILES: n1n2c(cc1CN1C(c3cnccc3)CCCC1)CNCC2
• Canonical SMILES: C1CCN(C(C1)c1cccnc1)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C17H23N5/c1-2-8-21(17(5-1)14-4-3-6-18-11-14)13-15-10-16-12-19-7-9-22(16)20-15/h3-4,6,10-11,17,19H,1-2,5,7-9,12-13H2
• InChIKey: PNIIPMLBRVPOPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperidin-2-yl)pyridine
• IUPAC传统名: 3-(1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperidin-2-yl)pyridine
• 别名: 2-[(2-pyridin-3-ylpiperidin-1-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.313198
• LogD (pH = 7.4): 0.60817367
• Log P: 1.1477334
• 摩尔折射率: 98.4063 cm^3
• 极化性: 33.915127 Å^3
• 极化表面积: 45.98 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: 4
• 质子供体: 1
• Log P: -0.21
• LOG S: 0.53
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 3