N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 538170
• 分子式: C15H20N6O3
• 平均质量: 332.3577
• 单一同位素质量: 332.15968853
• SMILES: c12n(nc(c1)CNC(=O)c1nocc1)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)c1nocc1)N(C)C
• InChI: InChI=1S/C15H20N6O3/c1-19(2)15(23)20-5-3-6-21-12(10-20)8-11(17-21)9-16-14(22)13-4-7-24-18-13/h4,7-8H,3,5-6,9-10H2,1-2H3,(H,16,22)
• InChIKey: MNPUSCLPSLWBFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{[5-(dimethylcarbamoyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1,2-oxazole-3-carboxamide
• 别名: 2-{[(isoxazol-3-ylcarbonyl)amino]methyl}-N,N-dimethyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

理论计算性质

JChem

• Acid pKa: 12.139416
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.87773186
• LogD (pH = 7.4): -0.87771076
• Log P: -0.8777034
• 摩尔折射率: 98.1548 cm^3
• 极化性: 32.03328 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: -1.3
• LOG S: -1.82
• 极化表面积: 96.5 Å^2
• 可自由旋转的化学键: 3