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

• ChemBase编号: 757383
• 分子式: C18H26N6O3
• 平均质量: 374.43744
• 单一同位素质量: 374.20663872
• SMILES: c12n(nc(c1)CNC(=O)c1noc(c1)C(C)C)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)c1noc(c1)C(C)C)N(C)C
• InChI: InChI=1S/C18H26N6O3/c1-12(2)16-9-15(21-27-16)17(25)19-10-13-8-14-11-23(18(26)22(3)4)6-5-7-24(14)20-13/h8-9,12H,5-7,10-11H2,1-4H3,(H,19,25)
• InChIKey: GNOYYPAYMYGVLN-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}-5-(propan-2-yl)-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}-5-isopropyl-1,2-oxazole-3-carboxamide
• 别名: 2-({[(5-isopropylisoxazol-3-yl)carbonyl]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: 12.219643
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.20932467
• LogD (pH = 7.4): 0.20934695
• Log P: 0.20935313
• 摩尔折射率: 112.3001 cm^3
• 极化性: 37.43836 Å^3
• 极化表面积: 96.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.04
• LOG S: -3.27
• 极化表面积: 96.5 Å^2
• 可自由旋转的化学键: 4