4-[(dimethylamino)methyl]-1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}azepan-4-ol

• ChemBase编号: 707193
• 分子式: C19H27FN4O
• 平均质量: 346.4422832
• 单一同位素质量: 346.21688972
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1CCC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)Cc1c[nH]nc1c1ccc(cc1)F)C
• InChI: InChI=1S/C19H27FN4O/c1-23(2)14-19(25)8-3-10-24(11-9-19)13-16-12-21-22-18(16)15-4-6-17(20)7-5-15/h4-7,12,25H,3,8-11,13-14H2,1-2H3,(H,21,22)
• InChIKey: OQEMSJUPXVRKPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]-1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}azepan-4-ol
• IUPAC传统名: 4-[(dimethylamino)methyl]-1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}azepan-4-ol
• 别名: 4-[(dimethylamino)methyl]-1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-azepanol

理论计算性质

JChem

• Acid pKa: 14.129965
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.167057
• LogD (pH = 7.4): -1.1771334
• Log P: 2.1724398
• 摩尔折射率: 99.5463 cm^3
• 极化性: 39.088352 Å^3
• 极化表面积: 55.39 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: 4
• 质子供体: 2
• Log P: 1.27
• LOG S: -1.8
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 5