N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-5-(hydroxymethyl)furan-2-carboxamide

• ChemBase编号: 580640
• 分子式: C16H20N4O4
• 平均质量: 332.3544
• 单一同位素质量: 332.14845514
• SMILES: c12n(nc(c1)CNC(=O)c1oc(cc1)CO)CCCN(C2)C(=O)C
• Canonical SMILES: OCc1ccc(o1)C(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C
• InChI: InChI=1S/C16H20N4O4/c1-11(22)19-5-2-6-20-13(9-19)7-12(18-20)8-17-16(23)15-4-3-14(10-21)24-15/h3-4,7,21H,2,5-6,8-10H2,1H3,(H,17,23)
• InChIKey: OUOLVQKYONVXHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-5-(hydroxymethyl)furan-2-carboxamide
• IUPAC传统名: N-({5-acetyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-5-(hydroxymethyl)furan-2-carboxamide
• 别名: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-5-(hydroxymethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.362435
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5290362
• LogD (pH = 7.4): -1.5290085
• Log P: -1.5290078
• 摩尔折射率: 97.699 cm^3
• 极化性: 32.369568 Å^3
• 极化表面积: 100.6 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: 5
• 质子供体: 2
• Log P: -1.55
• LOG S: -1.61
• 极化表面积: 100.6 Å^2
• 可自由旋转的化学键: 4