N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

• ChemBase编号: 363197
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: c1(noc2c1CCCC2)C(=O)NCc1nn2c(c1)CN(C(=O)N(C)C)CC2
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)CNC(=O)c1noc2c1CCCC2)N(C)C
• InChI: InChI=1S/C18H24N6O3/c1-22(2)18(26)23-7-8-24-13(11-23)9-12(20-24)10-19-17(25)16-14-5-3-4-6-15(14)27-21-16/h9H,3-8,10-11H2,1-2H3,(H,19,25)
• InChIKey: CBDQTNMWLGPODP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• IUPAC传统名: N-{[5-(dimethylcarbamoyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• 别名: N,N-dimethyl-2-{[(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)amino]methyl}-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 12.326496
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.27865702
• LogD (pH = 7.4): 0.27867982
• Log P: 0.2786847
• 摩尔折射率: 110.8031 cm^3
• 极化性: 36.65279 Å^3
• 极化表面积: 96.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.0
• LOG S: -3.23
• 极化表面积: 96.5 Å^2
• 可自由旋转的化学键: 3