1-[6-hydroxy-4-(3-hydroxypropyl)-1,4-diazepan-1-yl]-2-(4-methyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 646547
• 分子式: C14H24N4O3
• 平均质量: 296.36536
• 单一同位素质量: 296.18484065
• SMILES: n1(ncc(c1)C)CC(=O)N1CC(CN(CC1)CCCO)O
• Canonical SMILES: OCCCN1CCN(CC(C1)O)C(=O)Cn1ncc(c1)C
• InChI: InChI=1S/C14H24N4O3/c1-12-7-15-18(8-12)11-14(21)17-5-4-16(3-2-6-19)9-13(20)10-17/h7-8,13,19-20H,2-6,9-11H2,1H3
• InChIKey: IDEJKZVPQUDXOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-hydroxy-4-(3-hydroxypropyl)-1,4-diazepan-1-yl]-2-(4-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[6-hydroxy-4-(3-hydroxypropyl)-1,4-diazepan-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
• 别名: 1-(3-hydroxypropyl)-4-[(4-methyl-1H-pyrazol-1-yl)acetyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.481594
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.5473452
• LogD (pH = 7.4): -1.8462926
• Log P: -1.3804375
• 摩尔折射率: 90.8731 cm^3
• 极化性: 30.606623 Å^3
• 极化表面积: 81.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.28
• LOG S: -1.58
• 极化表面积: 81.83 Å^2
• 可自由旋转的化学键: 5