N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)morpholine-4-carboxamide

• ChemBase编号: 550492
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c12n(nc(c1)CNC(=O)N1CCOCC1)CCN(C2)C1CCCCC1
• Canonical SMILES: O=C(N1CCOCC1)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C18H29N5O2/c24-18(21-8-10-25-11-9-21)19-13-15-12-17-14-22(6-7-23(17)20-15)16-4-2-1-3-5-16/h12,16H,1-11,13-14H2,(H,19,24)
• InChIKey: UTQJSWCOOSEMMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.886107
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3820816
• LogD (pH = 7.4): 0.3268875
• Log P: 0.8116424
• 摩尔折射率: 107.3664 cm^3
• 极化性: 37.069916 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.29
• LOG S: -3.29
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 3