1-{6-hydroxy-4-[3-(1H-pyrazol-1-yl)propyl]-1,4-diazepan-1-yl}-2-methoxyethan-1-one

• ChemBase编号: 489420
• 分子式: C14H24N4O3
• 平均质量: 296.36536
• 单一同位素质量: 296.18484065
• SMILES: N1(C(=O)COC)CC(CN(CC1)CCCn1nccc1)O
• Canonical SMILES: COCC(=O)N1CCN(CC(C1)O)CCCn1cccn1
• InChI: InChI=1S/C14H24N4O3/c1-21-12-14(20)17-9-8-16(10-13(19)11-17)5-3-7-18-6-2-4-15-18/h2,4,6,13,19H,3,5,7-12H2,1H3
• InChIKey: MJHDGOJULCXTGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-hydroxy-4-[3-(1H-pyrazol-1-yl)propyl]-1,4-diazepan-1-yl}-2-methoxyethan-1-one
• IUPAC传统名: 1-{6-hydroxy-4-[3-(pyrazol-1-yl)propyl]-1,4-diazepan-1-yl}-2-methoxyethanone
• 别名: 1-(methoxyacetyl)-4-[3-(1H-pyrazol-1-yl)propyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.497182
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.668699
• LogD (pH = 7.4): -1.9109093
• Log P: -1.2507324
• 摩尔折射率: 90.5831 cm^3
• 极化性: 30.674852 Å^3
• 极化表面积: 70.83 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: -0.65
• LOG S: -2.12
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 6