[(4-{1-azabicyclo[3.2.1]octan-5-yloxy}phenyl)methyl][(1-ethyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 686458
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: n1n(cc(c1)CNCc1ccc(OC23CN(CC2)CCC3)cc1)CC
• Canonical SMILES: CCn1ncc(c1)CNCc1ccc(cc1)OC12CCCN(C2)CC1
• InChI: InChI=1S/C20H28N4O/c1-2-24-15-18(14-22-24)13-21-12-17-4-6-19(7-5-17)25-20-8-3-10-23(16-20)11-9-20/h4-7,14-15,21H,2-3,8-13,16H2,1H3
• InChIKey: QPUKVSSBMXYZGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-{1-azabicyclo[3.2.1]octan-5-yloxy}phenyl)methyl][(1-ethyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: [(4-{1-azabicyclo[3.2.1]octan-5-yloxy}phenyl)methyl][(1-ethylpyrazol-4-yl)methyl]amine
• 别名: 1-[4-(1-azabicyclo[3.2.1]oct-5-yloxy)phenyl]-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.9951575
• LogD (pH = 7.4): -1.1901313
• Log P: 2.179477
• 摩尔折射率: 112.0501 cm^3
• 极化性: 39.179153 Å^3
• 极化表面积: 42.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.16
• LOG S: -2.52
• 极化表面积: 42.32 Å^2
• 可自由旋转的化学键: 7