methyl({[5-(1-methyl-1H-pyrrole-2-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl})(1,2-oxazol-5-ylmethyl)amine

• ChemBase编号: 788378
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c12n(nc(c1)CN(Cc1oncc1)C)CCN(C(=O)c1n(ccc1)C)C2
• Canonical SMILES: CN(Cc1cc2n(n1)CCN(C2)C(=O)c1cccn1C)Cc1ccno1
• InChI: InChI=1S/C18H22N6O2/c1-21(13-16-5-6-19-26-16)11-14-10-15-12-23(8-9-24(15)20-14)18(25)17-4-3-7-22(17)2/h3-7,10H,8-9,11-13H2,1-2H3
• InChIKey: KZQFNUGPRVSXNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[5-(1-methyl-1H-pyrrole-2-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl})(1,2-oxazol-5-ylmethyl)amine
• IUPAC传统名: methyl({[5-(1-methylpyrrole-2-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl})(1,2-oxazol-5-ylmethyl)amine
• 别名: (5-isoxazolylmethyl)methyl({5-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.1515075
• LogD (pH = 7.4): 0.41247514
• Log P: 0.4274972
• 摩尔折射率: 109.8399 cm^3
• 极化性: 36.48617 Å^3
• 极化表面积: 72.33 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: 0
• Log P: -1.91
• LOG S: -1.46
• 极化表面积: 72.33 Å^2
• 可自由旋转的化学键: 5