1-[2-(3-hydroxyazetidine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]ethan-1-one

• ChemBase编号: 442280
• 分子式: C13H18N4O3
• 平均质量: 278.30702
• 单一同位素质量: 278.13789046
• SMILES: c1(nn2c(c1)CN(C(=O)C)CCC2)C(=O)N1CC(C1)O
• Canonical SMILES: OC1CN(C1)C(=O)c1nn2c(c1)CN(CCC2)C(=O)C
• InChI: InChI=1S/C13H18N4O3/c1-9(18)15-3-2-4-17-10(6-15)5-12(14-17)13(20)16-7-11(19)8-16/h5,11,19H,2-4,6-8H2,1H3
• InChIKey: IURPFWASLYLFLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-hydroxyazetidine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]ethan-1-one
• IUPAC传统名: 1-[2-(3-hydroxyazetidine-1-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
• 别名: 1-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)carbonyl]azetidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.754455
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7401851
• LogD (pH = 7.4): -1.7401843
• Log P: -1.7401842
• 摩尔折射率: 83.0425 cm^3
• 极化性: 27.02757 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -3.55
• LOG S: 0.49
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 1