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

• ChemBase编号: 565711
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c12n(nc(c1)CNC(=O)Cc1onc(c1)C)CCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)Cc1onc(c1)C)C
• InChI: InChI=1S/C18H27N5O2/c1-13(2)11-22-5-4-6-23-16(12-22)8-15(20-23)10-19-18(24)9-17-7-14(3)21-25-17/h7-8,13H,4-6,9-12H2,1-3H3,(H,19,24)
• InChIKey: HAKXGKZNIHPICR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.64703
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1932404
• LogD (pH = 7.4): -0.439837
• Log P: 0.6715852
• 摩尔折射率: 108.0501 cm^3
• 极化性: 36.668583 Å^3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.0
• LOG S: -3.03
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6