1-(4-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-6-hydroxy-1,4-diazepan-1-yl)ethan-1-one

• ChemBase编号: 406300
• 分子式: C17H21FN4O2
• 平均质量: 332.3726432
• 单一同位素质量: 332.16485415
• SMILES: n1(ncc(c1)CN1CC(CN(C(=O)C)CC1)O)c1cc(F)ccc1
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C)Cc1cnn(c1)c1cccc(c1)F
• InChI: InChI=1S/C17H21FN4O2/c1-13(23)21-6-5-20(11-17(24)12-21)9-14-8-19-22(10-14)16-4-2-3-15(18)7-16/h2-4,7-8,10,17,24H,5-6,9,11-12H2,1H3
• InChIKey: HADWYGKAOJZMPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.49667
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8470887
• LogD (pH = 7.4): 0.46232575
• Log P: 0.586842
• 摩尔折射率: 89.4626 cm^3
• 极化性: 34.436035 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.52
• LOG S: -2.07
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 3