1-(1-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}azetidin-3-yl)-3,5-dimethyl-1H-pyrazole

• ChemBase编号: 664586
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1(C2CN(C2)Cc2c(n3nccc3)ccc(c2)OC)nc(cc1C)C
• Canonical SMILES: COc1ccc(c(c1)CN1CC(C1)n1nc(cc1C)C)n1cccn1
• InChI: InChI=1S/C19H23N5O/c1-14-9-15(2)24(21-14)17-12-22(13-17)11-16-10-18(25-3)5-6-19(16)23-8-4-7-20-23/h4-10,17H,11-13H2,1-3H3
• InChIKey: DULPBJWHYIFHEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}azetidin-3-yl)-3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 1-(1-{[5-methoxy-2-(pyrazol-1-yl)phenyl]methyl}azetidin-3-yl)-3,5-dimethylpyrazole
• 别名: 1-{1-[5-methoxy-2-(1H-pyrazol-1-yl)benzyl]azetidin-3-yl}-3,5-dimethyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.97902757
• LogD (pH = 7.4): 2.195678
• Log P: 2.2915444
• 摩尔折射率: 109.8604 cm^3
• 极化性: 37.92886 Å^3
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.26
• LOG S: -2.58
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 5