N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 703630
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: c1(c(c(on1)C)CO)C(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• Canonical SMILES: OCc1c(C)onc1C(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C19H27N5O3/c1-13-17(12-25)18(22-27-13)19(26)20-10-14-9-16-11-23(7-8-24(16)21-14)15-5-3-2-4-6-15/h9,15,25H,2-8,10-12H2,1H3,(H,20,26)
• InChIKey: VFSLRZCHDASHNE-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)-4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carboxamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-4-(hydroxymethyl)-5-methylisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.111561
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2406143
• LogD (pH = 7.4): 0.46834993
• Log P: 0.953118
• 摩尔折射率: 113.5279 cm^3
• 极化性: 38.23282 Å^3
• 极化表面积: 96.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.33
• LOG S: -2.95
• 极化表面积: 96.42 Å^2
• 可自由旋转的化学键: 5