{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}[(3-methyloxetan-3-yl)methyl]amine

• ChemBase编号: 324660
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: n1n(cc(c1c1cc(OC)ccc1)CNCC1(COC1)C)c1ccccc1
• Canonical SMILES: COc1cccc(c1)c1nn(cc1CNCC1(C)COC1)c1ccccc1
• InChI: InChI=1S/C22H25N3O2/c1-22(15-27-16-22)14-23-12-18-13-25(19-8-4-3-5-9-19)24-21(18)17-7-6-10-20(11-17)26-2/h3-11,13,23H,12,14-16H2,1-2H3
• InChIKey: GNWXXYMWXLHRFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}[(3-methyloxetan-3-yl)methyl]amine
• IUPAC传统名: {[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}[(3-methyloxetan-3-yl)methyl]amine
• 别名: 1-[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]-N-[(3-methyl-3-oxetanyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.54520893
• LogD (pH = 7.4): 1.655089
• Log P: 3.715283
• 摩尔折射率: 107.0767 cm^3
• 极化性: 43.472824 Å^3
• 极化表面积: 48.31 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: 3.0
• LOG S: -4.72
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 6