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

• ChemBase编号: 675208
• 分子式: C15H21N5O5S
• 平均质量: 383.42274
• 单一同位素质量: 383.1263398
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)CCc2cc(no2)O)CCC1)C
• Canonical SMILES: O=C(CCc1onc(c1)O)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C15H21N5O5S/c1-26(23,24)19-5-2-6-20-12(10-19)7-11(17-20)9-16-14(21)4-3-13-8-15(22)18-25-13/h7-8H,2-6,9-10H2,1H3,(H,16,21)(H,18,22)
• InChIKey: OGAUDKLBNSERFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-1,2-oxazol-5-yl)-N-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)propanamide
• IUPAC传统名: 3-(3-hydroxy-1,2-oxazol-5-yl)-N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)propanamide
• 别名: 3-(3-hydroxyisoxazol-5-yl)-N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 5.9695263
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5279099
• LogD (pH = 7.4): -2.7383971
• Log P: -1.4026016
• 摩尔折射率: 104.636 cm^3
• 极化性: 35.891315 Å^3
• 极化表面积: 130.56 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: 7
• 质子供体: 2
• Log P: -1.62
• LOG S: -1.92
• 极化表面积: 130.56 Å^2
• 可自由旋转的化学键: 5