3-(2-methylphenoxymethyl)-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}piperidine

• ChemBase编号: 824969
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(nn2c(c1)CNCC2)C(=O)N1CC(COc2c(C)cccc2)CCC1
• Canonical SMILES: O=C(c1nn2c(c1)CNCC2)N1CCCC(C1)COc1ccccc1C
• InChI: InChI=1S/C20H26N4O2/c1-15-5-2-3-7-19(15)26-14-16-6-4-9-23(13-16)20(25)18-11-17-12-21-8-10-24(17)22-18/h2-3,5,7,11,16,21H,4,6,8-10,12-14H2,1H3
• InChIKey: YSNADBZFLUADTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylphenoxymethyl)-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}piperidine
• IUPAC传统名: 3-(2-methylphenoxymethyl)-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}piperidine
• 别名: 2-({3-[(2-methylphenoxy)methyl]piperidin-1-yl}carbonyl)-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): 0.35102037
• LogD (pH = 7.4): 1.8422596
• Log P: 2.0595636
• 摩尔折射率: 112.3623 cm^3
• 极化性: 38.57702 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 1.61
• LOG S: -3.16
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4