N-({5-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)acetamide

• ChemBase编号: 865271
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n12c(cc(n1)CNC(=O)C)CN(Cc1cc(no1)c1ccccc1)CC2
• Canonical SMILES: CC(=O)NCc1cc2n(n1)CCN(C2)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C19H21N5O2/c1-14(25)20-11-16-9-17-12-23(7-8-24(17)21-16)13-18-10-19(22-26-18)15-5-3-2-4-6-15/h2-6,9-10H,7-8,11-13H2,1H3,(H,20,25)
• InChIKey: BKMKSPDMQLYKFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)acetamide
• IUPAC传统名: N-({5-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)acetamide
• 别名: N-({5-[(3-phenylisoxazol-5-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.8184595
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.65254474
• LogD (pH = 7.4): 1.1472307
• Log P: 1.1591611
• 摩尔折射率: 109.5039 cm^3
• 极化性: 38.470303 Å^3
• 极化表面积: 76.19 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: 5
• 质子供体: 1
• Log P: -0.81
• LOG S: -2.38
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5