ethyl 4-[({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)amino]piperidine-1-carboxylate

• ChemBase编号: 848035
• 分子式: C21H35N5O2
• 平均质量: 389.5349
• 单一同位素质量: 389.27907539
• SMILES: c12n(nc(c1)CNC1CCN(C(=O)OCC)CC1)CCN(C2)C1CCCCC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C21H35N5O2/c1-2-28-21(27)24-10-8-17(9-11-24)22-15-18-14-20-16-25(12-13-26(20)23-18)19-6-4-3-5-7-19/h14,17,19,22H,2-13,15-16H2,1H3
• InChIKey: NVQUJGNHQZFMNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)amino]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)amino]piperidine-1-carboxylate
• 别名: ethyl 4-{[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]amino}piperidine-1-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1210518
• LogD (pH = 7.4): 0.26183873
• Log P: 1.7598696
• 摩尔折射率: 121.2471 cm^3
• 极化性: 42.969116 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.73
• LOG S: -2.51
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 6