1-(6-hydroxy-4-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-1,4-diazepan-1-yl)-3-methylbut-2-en-1-one

• ChemBase编号: 638996
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: N1(C(=O)C=C(C)C)CC(CN(Cc2oc(c3n[nH]cc3)cc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C=C(C)C)Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C18H24N4O3/c1-13(2)9-18(24)22-8-7-21(10-14(23)11-22)12-15-3-4-17(25-15)16-5-6-19-20-16/h3-6,9,14,23H,7-8,10-12H2,1-2H3,(H,19,20)
• InChIKey: SWTXOLVEFBAEHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-hydroxy-4-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-1,4-diazepan-1-yl)-3-methylbut-2-en-1-one
• IUPAC传统名: 1-(6-hydroxy-4-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-1,4-diazepan-1-yl)-3-methylbut-2-en-1-one
• 别名: 1-(3-methylbut-2-enoyl)-4-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.185493
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.75933766
• LogD (pH = 7.4): 0.79753363
• Log P: 1.0621183
• 摩尔折射率: 96.2077 cm^3
• 极化性: 37.60207 Å^3
• 极化表面积: 85.6 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: 0.84
• LOG S: -2.43
• 极化表面积: 85.6 Å^2
• 可自由旋转的化学键: 4