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

• ChemBase编号: 541285
• 分子式: C16H25N5O3S
• 平均质量: 367.4664
• 单一同位素质量: 367.16781069
• SMILES: S(=O)(=O)(c1c(onc1)C)NCc1nn2c(c1)CN(CC(C)C)CCC2
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNS(=O)(=O)c1cnoc1C)C
• InChI: InChI=1S/C16H25N5O3S/c1-12(2)10-20-5-4-6-21-15(11-20)7-14(19-21)8-18-25(22,23)16-9-17-24-13(16)3/h7,9,12,18H,4-6,8,10-11H2,1-3H3
• InChIKey: SUHZIJLXPKWFHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.138511
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2525516
• LogD (pH = 7.4): -0.5299448
• Log P: -0.11102392
• 摩尔折射率: 107.7589 cm^3
• 极化性: 37.117947 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: 0.39
• LOG S: -1.2
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 5