N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1-(pyridin-2-yl)piperidine-3-carboxamide

• ChemBase编号: 336759
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: n12nc(cc1CNCC2)CNC(=O)C1CN(c2ncccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1ccccn1)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H24N6O/c25-18(21-11-15-10-16-12-19-7-9-24(16)22-15)14-4-3-8-23(13-14)17-5-1-2-6-20-17/h1-2,5-6,10,14,19H,3-4,7-9,11-13H2,(H,21,25)
• InChIKey: WGZNSAWTKRIHAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1-(pyridin-2-yl)piperidine-3-carboxamide
• IUPAC传统名: N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1-(pyridin-2-yl)piperidine-3-carboxamide
• 别名: 1-pyridin-2-yl-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.971371
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.330203
• LogD (pH = 7.4): 0.17416266
• Log P: 0.6444564
• 摩尔折射率: 107.7403 cm^3
• 极化性: 36.584667 Å^3
• 极化表面积: 75.08 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: 4
• 质子供体: 2
• Log P: -1.02
• LOG S: -2.12
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 4