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

• ChemBase编号: 411707
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: n1c(noc1C1CN(Cc2nn3c(c2)CNCC3)CCC1)c1cnccc1
• Canonical SMILES: c1ccc(cn1)c1noc(n1)C1CCCN(C1)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C19H23N7O/c1-3-14(10-20-5-1)18-22-19(27-24-18)15-4-2-7-25(12-15)13-16-9-17-11-21-6-8-26(17)23-16/h1,3,5,9-10,15,21H,2,4,6-8,11-13H2
• InChIKey: ZGORYOKNNAFIFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.027567
• LogD (pH = 7.4): 0.30932364
• Log P: 1.1471423
• 摩尔折射率: 124.0916 cm^3
• 极化性: 39.231613 Å^3
• 极化表面积: 84.9 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: 7
• 质子供体: 1
• Log P: 0.42
• LOG S: -1.22
• 极化表面积: 84.9 Å^2
• 可自由旋转的化学键: 4