1-{5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidine-1-carbonyl]-2-methylphenyl}imidazolidin-2-one

• ChemBase编号: 637176
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1(C2CN(C(=O)c3cc(N4C(=O)NCC4)c(cc3)C)C2)nc(cc1C)C
• Canonical SMILES: Cc1cc(n(n1)C1CN(C1)C(=O)c1ccc(c(c1)N1CCNC1=O)C)C
• InChI: InChI=1S/C19H23N5O2/c1-12-4-5-15(9-17(12)23-7-6-20-19(23)26)18(25)22-10-16(11-22)24-14(3)8-13(2)21-24/h4-5,8-9,16H,6-7,10-11H2,1-3H3,(H,20,26)
• InChIKey: VGGHNKSGLRKRCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidine-1-carbonyl]-2-methylphenyl}imidazolidin-2-one
• IUPAC传统名: 1-{5-[3-(3,5-dimethylpyrazol-1-yl)azetidine-1-carbonyl]-2-methylphenyl}imidazolidin-2-one
• 别名: 1-(5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-azetidinyl]carbonyl}-2-methylphenyl)-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 15.584643
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0511009
• LogD (pH = 7.4): 1.0537622
• Log P: 1.0537962
• 摩尔折射率: 109.9891 cm^3
• 极化性: 36.798756 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.15
• LOG S: -2.96
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3