1-{4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidine-1-carbonyl]phenyl}imidazolidine-2,4-dione

• ChemBase编号: 832220
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N2CC(n3nc(cc3C)C)CC2)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)N1CCC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C19H21N5O3/c1-12-9-13(2)24(21-12)16-7-8-22(10-16)18(26)14-3-5-15(6-4-14)23-11-17(25)20-19(23)27/h3-6,9,16H,7-8,10-11H2,1-2H3,(H,20,25,27)
• InChIKey: IGMZCWLTQIKCQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidine-1-carbonyl]phenyl}imidazolidine-2,4-dione
• IUPAC传统名: 1-{4-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidine-1-carbonyl]phenyl}imidazolidine-2,4-dione
• 别名: 1-(4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-pyrrolidinyl]carbonyl}phenyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.064493
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.23523484
• LogD (pH = 7.4): 0.22888984
• Log P: 0.23812076
• 摩尔折射率: 109.8924 cm^3
• 极化性: 36.982693 Å^3
• 极化表面积: 87.54 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: 4
• 质子供体: 1
• Log P: -0.21
• LOG S: -3.01
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 3