{4-[({[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)methyl]oxan-4-yl}methanol

• ChemBase编号: 794113
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: n1(ncc(c1)CN(CC1(CO)CCOCC1)C)c1c(OC)cccc1
• Canonical SMILES: OCC1(CCOCC1)CN(Cc1cnn(c1)c1ccccc1OC)C
• InChI: InChI=1S/C19H27N3O3/c1-21(14-19(15-23)7-9-25-10-8-19)12-16-11-20-22(13-16)17-5-3-4-6-18(17)24-2/h3-6,11,13,23H,7-10,12,14-15H2,1-2H3
• InChIKey: YPMPERWONDGBKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[({[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)methyl]oxan-4-yl}methanol
• IUPAC传统名: {4-[({[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}(methyl)amino)methyl]oxan-4-yl}methanol
• 别名: (4-{[{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino]methyl}tetrahydro-2H-pyran-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.06341
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3725846
• LogD (pH = 7.4): 0.39805797
• Log P: 1.3618064
• 摩尔折射率: 98.8919 cm^3
• 极化性: 38.605637 Å^3
• 极化表面积: 59.75 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: 5
• 质子供体: 1
• Log P: 1.84
• LOG S: -2.28
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 7