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

• ChemBase编号: 423300
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: n1(nccc1)Cc1c(CN2CCC(CN(C)C)(O)CCC2)cccc1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)Cc1ccccc1Cn1cccn1)C
• InChI: InChI=1S/C20H30N4O/c1-22(2)17-20(25)9-5-12-23(14-10-20)15-18-7-3-4-8-19(18)16-24-13-6-11-21-24/h3-4,6-8,11,13,25H,5,9-10,12,14-17H2,1-2H3
• InChIKey: HMLQUIJHLWLIQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]-1-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}azepan-4-ol
• IUPAC传统名: 4-[(dimethylamino)methyl]-1-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}azepan-4-ol
• 别名: 4-[(dimethylamino)methyl]-1-[2-(1H-pyrazol-1-ylmethyl)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): -4.6194277
• LogD (pH = 7.4): -1.7159338
• Log P: 1.8448112
• 摩尔折射率: 114.3943 cm^3
• 极化性: 39.8575 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.07
• LOG S: -1.6
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6