N-[(5-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]methanesulfonamide

• ChemBase编号: 673008
• 分子式: C16H25N5O3S
• 平均质量: 367.4664
• 单一同位素质量: 367.16781069
• SMILES: c12n(nc(c1)CNS(=O)(=O)C)CCCN(C2)Cc1cc(no1)C(C)C
• Canonical SMILES: CC(c1noc(c1)CN1CCCn2c(C1)cc(n2)CNS(=O)(=O)C)C
• InChI: InChI=1S/C16H25N5O3S/c1-12(2)16-8-15(24-19-16)11-20-5-4-6-21-14(10-20)7-13(18-21)9-17-25(3,22)23/h7-8,12,17H,4-6,9-11H2,1-3H3
• InChIKey: SCAVTZQJECDFGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]methanesulfonamide
• IUPAC传统名: N-({5-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methanesulfonamide
• 别名: N-({5-[(3-isopropylisoxazol-5-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.193295
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.085082
• LogD (pH = 7.4): -0.009956731
• Log P: 0.055976238
• 摩尔折射率: 106.999 cm^3
• 极化性: 37.13673 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: -0.65
• LOG S: -1.63
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 5