2-{[(1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}piperidin-3-yl)oxy]methyl}pyridine

• ChemBase编号: 652030
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(nn2c(c1)CNCC2)C(=O)N1CC(OCc2ncccc2)CCC1
• Canonical SMILES: O=C(c1nn2c(c1)CNCC2)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C18H23N5O2/c24-18(17-10-15-11-19-7-9-23(15)21-17)22-8-3-5-16(12-22)25-13-14-4-1-2-6-20-14/h1-2,4,6,10,16,19H,3,5,7-9,11-13H2
• InChIKey: JPSGEPCXNUYYGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3180227
• LogD (pH = 7.4): 0.18123797
• Log P: 0.39863524
• 摩尔折射率: 104.8059 cm^3
• 极化性: 35.93996 Å^3
• 极化表面积: 72.28 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: 5
• 质子供体: 1
• Log P: -0.2
• LOG S: -1.52
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4