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

• ChemBase编号: 468094
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: c12n(nc(c1)CNC(=O)CCc1cc(no1)O)CCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)CCc1onc(c1)O)C
• InChI: InChI=1S/C18H27N5O3/c1-13(2)11-22-6-3-7-23-15(12-22)8-14(20-23)10-19-17(24)5-4-16-9-18(25)21-26-16/h8-9,13H,3-7,10-12H2,1-2H3,(H,19,24)(H,21,25)
• InChIKey: HHQDKUJHCZBMQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-1,2-oxazol-5-yl)-N-{[5-(2-methylpropyl)-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-(2-methylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}propanamide
• 别名: 3-(3-hydroxyisoxazol-5-yl)-N-[(5-isobutyl-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: 5.968176
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.62166435
• LogD (pH = 7.4): -0.075669855
• Log P: -0.08110287
• 摩尔折射率: 110.508 cm^3
• 极化性: 37.38029 Å^3
• 极化表面积: 96.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.17
• LOG S: -3.29
• 极化表面积: 96.42 Å^2
• 可自由旋转的化学键: 7