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

• ChemBase编号: 372277
• 分子式: C16H25N5O3S
• 平均质量: 367.4664
• 单一同位素质量: 367.16781069
• SMILES: S(=O)(=O)(c1c(onc1C)C)NCc1nn2c(c1)CN(CCC2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNS(=O)(=O)c1c(C)noc1C
• InChI: InChI=1S/C16H25N5O3S/c1-4-6-20-7-5-8-21-15(11-20)9-14(18-21)10-17-25(22,23)16-12(2)19-24-13(16)3/h9,17H,4-8,10-11H2,1-3H3
• InChIKey: OWTZZFUMZDILIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1,2-oxazole-4-sulfonamide
• IUPAC传统名: 3,5-dimethyl-N-({5-propyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1,2-oxazole-4-sulfonamide
• 别名: 3,5-dimethyl-N-[(5-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]isoxazole-4-sulfonamide

理论计算性质

JChem

• Acid pKa: 8.142847
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5478668
• LogD (pH = 7.4): -0.84280664
• Log P: -0.41948193
• 摩尔折射率: 107.8788 cm^3
• 极化性: 37.041508 Å^3
• 极化表面积: 93.26 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: 6
• 质子供体: 1
• Log P: 0.51
• LOG S: -1.31
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 5