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

• ChemBase编号: 851250
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: n1(nccc1)c1ccc(CN2CCC(CN(C)C)(O)CCC2)cc1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C19H28N4O/c1-21(2)16-19(24)9-3-12-22(14-10-19)15-17-5-7-18(8-6-17)23-13-4-11-20-23/h4-8,11,13,24H,3,9-10,12,14-16H2,1-2H3
• InChIKey: FJTUNANIESSOJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.370428
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.6816034
• LogD (pH = 7.4): -1.7864422
• Log P: 1.7782966
• 摩尔折射率: 99.24 cm^3
• 极化性: 38.785423 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: 1.23
• LOG S: -1.64
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5