2-{3-methyl-4-[(4-phenyl-1,4-diazepan-1-yl)methyl]-1H-pyrazol-1-yl}ethan-1-ol

• ChemBase编号: 399198
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: c1(c(nn(c1)CCO)C)CN1CCN(c2ccccc2)CCC1
• Canonical SMILES: OCCn1cc(c(n1)C)CN1CCCN(CC1)c1ccccc1
• InChI: InChI=1S/C18H26N4O/c1-16-17(15-22(19-16)12-13-23)14-20-8-5-9-21(11-10-20)18-6-3-2-4-7-18/h2-4,6-7,15,23H,5,8-14H2,1H3
• InChIKey: QLNIPSTXTSEMPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-methyl-4-[(4-phenyl-1,4-diazepan-1-yl)methyl]-1H-pyrazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{3-methyl-4-[(4-phenyl-1,4-diazepan-1-yl)methyl]pyrazol-1-yl}ethanol
• 别名: 2-{3-methyl-4-[(4-phenyl-1,4-diazepan-1-yl)methyl]-1H-pyrazol-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.400521
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.319053
• LogD (pH = 7.4): 0.42677534
• Log P: 1.5819703
• 摩尔折射率: 105.8019 cm^3
• 极化性: 35.698997 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: 3
• 质子供体: 1
• Log P: 1.36
• LOG S: -1.65
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5