2-[3-methyl-4-({methyl[(3-phenyl-1,2-oxazol-5-yl)methyl]amino}methyl)-1H-pyrazol-1-yl]ethan-1-ol

• ChemBase编号: 594183
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(c(nn(c1)CCO)C)CN(Cc1cc(no1)c1ccccc1)C
• Canonical SMILES: OCCn1nc(c(c1)CN(Cc1onc(c1)c1ccccc1)C)C
• InChI: InChI=1S/C18H22N4O2/c1-14-16(12-22(19-14)8-9-23)11-21(2)13-17-10-18(20-24-17)15-6-4-3-5-7-15/h3-7,10,12,23H,8-9,11,13H2,1-2H3
• InChIKey: HFFUKPJRCMDJNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-methyl-4-({methyl[(3-phenyl-1,2-oxazol-5-yl)methyl]amino}methyl)-1H-pyrazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[3-methyl-4-({methyl[(3-phenyl-1,2-oxazol-5-yl)methyl]amino}methyl)pyrazol-1-yl]ethanol
• 别名: 2-[3-methyl-4-({methyl[(3-phenyl-5-isoxazolyl)methyl]amino}methyl)-1H-pyrazol-1-yl]ethanol

理论计算性质

Provided by Chembridge

• Log P: 1.09
• LOG S: -1.5
• 极化表面积: 67.32 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 105.0842 cm^3
• 极化性: 36.69387 Å^3
• 极化表面积: 67.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.400521
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.08749377
• LogD (pH = 7.4): 1.5984879
• Log P: 1.8258661