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

• ChemBase编号: 698988
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)NCc1nc(oc1)c1ccccc1
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)NCc1coc(n1)c1ccccc1
• InChI: InChI=1S/C19H21N5O2/c1-23-8-5-9-24-16(12-23)10-17(22-24)18(25)20-11-15-13-26-19(21-15)14-6-3-2-4-7-14/h2-4,6-7,10,13H,5,8-9,11-12H2,1H3,(H,20,25)
• InChIKey: VBWZUVSJMFEVBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)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: 13.794511
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.14602482
• LogD (pH = 7.4): 1.2320331
• Log P: 1.3837119
• 摩尔折射率: 119.7825 cm^3
• 极化性: 37.593 Å^3
• 极化表面积: 76.19 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: 1.1
• LOG S: -2.7
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 4