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

• ChemBase编号: 389964
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c12n(nc(c1)CNC(=O)C1(C#N)CCOCC1)CCN(C2)C1CCCCC1
• Canonical SMILES: N#CC1(CCOCC1)C(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C20H29N5O2/c21-15-20(6-10-27-11-7-20)19(26)22-13-16-12-18-14-24(8-9-25(18)23-16)17-4-2-1-3-5-17/h12,17H,1-11,13-14H2,(H,22,26)
• InChIKey: HRVFKMWTQITKIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyano-N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)oxane-4-carboxamide
• IUPAC传统名: 4-cyano-N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)oxane-4-carboxamide
• 别名: 4-cyano-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: 8.287648
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0371798
• LogD (pH = 7.4): 0.5530161
• Log P: 0.6808643
• 摩尔折射率: 113.77 cm^3
• 极化性: 39.460423 Å^3
• 极化表面积: 83.18 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: 1
• Log P: 0.09
• LOG S: -3.56
• 极化表面积: 83.18 Å^2
• 可自由旋转的化学键: 4