1-(2-{[(5-acetylpyridin-2-yl)amino]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)ethan-1-one

• ChemBase编号: 554434
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c12n(nc(c1)CNc1ncc(C(=O)C)cc1)CCCN(C2)C(=O)C
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)CNc1ccc(cn1)C(=O)C
• InChI: InChI=1S/C17H21N5O2/c1-12(23)14-4-5-17(18-9-14)19-10-15-8-16-11-21(13(2)24)6-3-7-22(16)20-15/h4-5,8-9H,3,6-7,10-11H2,1-2H3,(H,18,19)
• InChIKey: WBKPSQSBVFZXSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(5-acetylpyridin-2-yl)amino]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)ethan-1-one
• IUPAC传统名: 1-(2-{[(5-acetylpyridin-2-yl)amino]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)ethanone
• 别名: 1-(6-{[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]amino}pyridin-3-yl)ethanone

理论计算性质

JChem

• Acid pKa: 16.072887
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.58839893
• LogD (pH = 7.4): -0.41184607
• Log P: -0.40901133
• 摩尔折射率: 103.3928 cm^3
• 极化性: 34.095314 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.21
• LOG S: -3.08
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4