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

• ChemBase编号: 754053
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: c12n(nc(c1)CNC(=O)C1CCOCC1)CCN(C2)C1CCCCC1
• Canonical SMILES: O=C(C1CCOCC1)NCc1cc2n(n1)CCN(C2)C1CCCCC1
• InChI: InChI=1S/C19H30N4O2/c24-19(15-6-10-25-11-7-15)20-13-16-12-18-14-22(8-9-23(18)21-16)17-4-2-1-3-5-17/h12,15,17H,1-11,13-14H2,(H,20,24)
• InChIKey: DKRBXYACONEJRD-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)oxane-4-carboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)oxane-4-carboxamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.208897
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.856394
• LogD (pH = 7.4): 0.8525785
• Log P: 1.337342
• 摩尔折射率: 108.5725 cm^3
• 极化性: 37.76229 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: 0.49
• LOG S: -2.15
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4