3-(4-methylphenyl)-3-phenyl-1-[3-(1H-pyrazol-1-yl)azetidin-1-yl]propan-1-one

• ChemBase编号: 650147
• 分子式: C22H23N3O
• 平均质量: 345.43752
• 单一同位素质量: 345.18411237
• SMILES: N1(C(=O)CC(c2ccc(cc2)C)c2ccccc2)CC(n2nccc2)C1
• Canonical SMILES: Cc1ccc(cc1)C(c1ccccc1)CC(=O)N1CC(C1)n1cccn1
• InChI: InChI=1S/C22H23N3O/c1-17-8-10-19(11-9-17)21(18-6-3-2-4-7-18)14-22(26)24-15-20(16-24)25-13-5-12-23-25/h2-13,20-21H,14-16H2,1H3
• InChIKey: VJMJKRZVULSEPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methylphenyl)-3-phenyl-1-[3-(1H-pyrazol-1-yl)azetidin-1-yl]propan-1-one
• IUPAC传统名: 3-(4-methylphenyl)-3-phenyl-1-[3-(pyrazol-1-yl)azetidin-1-yl]propan-1-one
• 别名: 1-{1-[3-(4-methylphenyl)-3-phenylpropanoyl]azetidin-3-yl}-1H-pyrazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7479198
• LogD (pH = 7.4): 3.7480383
• Log P: 3.7480397
• 摩尔折射率: 113.9606 cm^3
• 极化性: 39.630016 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 3.42
• LOG S: -4.64
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5