4-(5-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl)morpholine

• ChemBase编号: 412857
• 分子式: C21H24N6O2
• 平均质量: 392.45426
• 单一同位素质量: 392.19607404
• SMILES: c1(nn2c(c1)CN(CC2)Cc1ccc(n2nccc2)cc1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CC2)Cc1ccc(cc1)n1cccn1)N1CCOCC1
• InChI: InChI=1S/C21H24N6O2/c28-21(25-10-12-29-13-11-25)20-14-19-16-24(8-9-27(19)23-20)15-17-2-4-18(5-3-17)26-7-1-6-22-26/h1-7,14H,8-13,15-16H2
• InChIKey: DPYRFEMUOJOWNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl)morpholine
• IUPAC传统名: 4-(5-{[4-(pyrazol-1-yl)phenyl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl)morpholine
• 别名: 2-(morpholin-4-ylcarbonyl)-5-[4-(1H-pyrazol-1-yl)benzyl]-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: 0
• LogD (pH = 5.5): 0.8268487
• LogD (pH = 7.4): 1.3533292
• Log P: 1.3666128
• 摩尔折射率: 121.9612 cm^3
• 极化性: 42.06001 Å^3
• 极化表面积: 68.42 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: 0
• Log P: 1.21
• LOG S: -3.1
• 极化表面积: 68.42 Å^2
• 可自由旋转的化学键: 4