1-({4-[3-(benzyloxy)azetidine-1-carbonyl]phenyl}methyl)-3,5-dimethyl-1H-pyrazole

• ChemBase编号: 621052
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: N1(C(=O)c2ccc(Cn3nc(cc3C)C)cc2)CC(C1)OCc1ccccc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccc(cc1)C(=O)N1CC(C1)OCc1ccccc1
• InChI: InChI=1S/C23H25N3O2/c1-17-12-18(2)26(24-17)13-19-8-10-21(11-9-19)23(27)25-14-22(15-25)28-16-20-6-4-3-5-7-20/h3-12,22H,13-16H2,1-2H3
• InChIKey: JVHNFEXFVSYPDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-[3-(benzyloxy)azetidine-1-carbonyl]phenyl}methyl)-3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 1-({4-[3-(benzyloxy)azetidine-1-carbonyl]phenyl}methyl)-3,5-dimethylpyrazole
• 别名: 1-(4-{[3-(benzyloxy)-1-azetidinyl]carbonyl}benzyl)-3,5-dimethyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3174746
• LogD (pH = 7.4): 3.3202076
• Log P: 3.3202426
• 摩尔折射率: 121.5443 cm^3
• 极化性: 41.763935 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.48
• LOG S: -4.05
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6