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

• ChemBase编号: 589945
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: n1(C2CN(C2)Cc2c(Cn3nccc3)cccc2)nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)C1CN(C1)Cc1ccccc1Cn1cccn1
• InChI: InChI=1S/C19H23N5/c1-15-10-16(2)24(21-15)19-13-22(14-19)11-17-6-3-4-7-18(17)12-23-9-5-8-20-23/h3-10,19H,11-14H2,1-2H3
• InChIKey: ACADVCSHRLALRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.985581
• LogD (pH = 7.4): 2.3641694
• Log P: 2.5157304
• 摩尔折射率: 118.5515 cm^3
• 极化性: 36.501076 Å^3
• 极化表面积: 38.88 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: 3
• 质子供体: 0
• Log P: 2.18
• LOG S: -2.4
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 5