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

• ChemBase编号: 328341
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(c(onc1)c1ccccc1)C(=O)NCc1nn2c(c1)CN(CCC2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)c1cnoc1c1ccccc1
• InChI: InChI=1S/C21H25N5O2/c1-2-9-25-10-6-11-26-18(15-25)12-17(24-26)13-22-21(27)19-14-23-28-20(19)16-7-4-3-5-8-16/h3-5,7-8,12,14H,2,6,9-11,13,15H2,1H3,(H,22,27)
• InChIKey: GLINSFWEMNQEIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-phenyl-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1,2-oxazole-4-carboxamide
• IUPAC传统名: 5-phenyl-N-({5-propyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1,2-oxazole-4-carboxamide
• 别名: 5-phenyl-N-[(5-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]isoxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.665136
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.089811
• LogD (pH = 7.4): 0.64775604
• Log P: 1.8423022
• 摩尔折射率: 120.0718 cm^3
• 极化性: 41.952473 Å^3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.34
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6