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

• ChemBase编号: 777300
• 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)C1OCCNC1)CCN(C2)C1CCCCC1
• Canonical SMILES: O=C(C1CNCCO1)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C18H29N5O2/c24-18(17-12-19-6-9-25-17)20-11-14-10-16-13-22(7-8-23(16)21-14)15-4-2-1-3-5-15/h10,15,17,19H,1-9,11-13H2,(H,20,24)
• InChIKey: DRGDBOKXEJVVJD-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-2-carboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)morpholine-2-carboxamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]morpholine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.174615
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.9691525
• LogD (pH = 7.4): -0.5637082
• Log P: 0.41824266
• 摩尔折射率: 106.7759 cm^3
• 极化性: 37.452785 Å^3
• 极化表面积: 71.42 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: 2
• Log P: -0.71
• LOG S: -2.44
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 4