5-methyl-N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 316173
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)NCc1noc(c1)CC(C)C
• Canonical SMILES: CC(Cc1onc(c1)CNC(=O)c1cc2n(n1)CCCN(C2)C)C
• InChI: InChI=1S/C17H25N5O2/c1-12(2)7-15-8-13(20-24-15)10-18-17(23)16-9-14-11-21(3)5-4-6-22(14)19-16/h8-9,12H,4-7,10-11H2,1-3H3,(H,18,23)
• InChIKey: BOTQEXJTUHYTOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-methyl-N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N-[(5-isobutylisoxazol-3-yl)methyl]-5-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.786793
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2944696
• LogD (pH = 7.4): 1.0835884
• Log P: 1.2352672
• 摩尔折射率: 104.2368 cm^3
• 极化性: 34.6348 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: 1.02
• LOG S: -2.49
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5