2,6-dimethyl-8-{[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]amino}octan-2-ol

• ChemBase编号: 421708
• 分子式: C21H33N3O
• 平均质量: 343.50622
• 单一同位素质量: 343.26236269
• SMILES: n1(ncc(c1)CCNCCC(CCCC(O)(C)C)C)c1ccccc1
• Canonical SMILES: CC(CCNCCc1cnn(c1)c1ccccc1)CCCC(O)(C)C
• InChI: InChI=1S/C21H33N3O/c1-18(8-7-13-21(2,3)25)11-14-22-15-12-19-16-23-24(17-19)20-9-5-4-6-10-20/h4-6,9-10,16-18,22,25H,7-8,11-15H2,1-3H3
• InChIKey: CPNUKTBOKGCDID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-8-{[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]amino}octan-2-ol
• IUPAC传统名: 2,6-dimethyl-8-{[2-(1-phenylpyrazol-4-yl)ethyl]amino}octan-2-ol
• 别名: 2,6-dimethyl-8-{[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]amino}-2-octanol

理论计算性质

JChem

• Acid pKa: 18.53077
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8854603
• LogD (pH = 7.4): 1.4753683
• Log P: 4.1111717
• 摩尔折射率: 105.6336 cm^3
• 极化性: 41.617382 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.7
• LOG S: -3.85
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 11