4-[(dimethylamino)methyl]-1-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}azepan-4-ol

• ChemBase编号: 320843
• 分子式: C19H27FN4O
• 平均质量: 346.4422832
• 单一同位素质量: 346.21688972
• SMILES: n1(ncc(c1)CN1CCC(CN(C)C)(O)CCC1)c1c(F)cccc1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)Cc1cnn(c1)c1ccccc1F)C
• InChI: InChI=1S/C19H27FN4O/c1-22(2)15-19(25)8-5-10-23(11-9-19)13-16-12-21-24(14-16)18-7-4-3-6-17(18)20/h3-4,6-7,12,14,25H,5,8-11,13,15H2,1-2H3
• InChIKey: NYYOIJVENBSSAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]-1-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}azepan-4-ol
• IUPAC传统名: 4-[(dimethylamino)methyl]-1-{[1-(2-fluorophenyl)pyrazol-4-yl]methyl}azepan-4-ol
• 别名: 4-[(dimethylamino)methyl]-1-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-azepanol

理论计算性质

JChem

• Acid pKa: 14.370424
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.275936
• LogD (pH = 7.4): -1.1976355
• Log P: 1.9209986
• 摩尔折射率: 99.4564 cm^3
• 极化性: 38.416172 Å^3
• 极化表面积: 44.53 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: 1
• Log P: 1.63
• LOG S: -2.11
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5