3-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-1-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]urea

• ChemBase编号: 444876
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: N1(C(=O)N(CC1=O)C)c1cc(NC(=O)NC(Cc2[nH]nc(c2)C)C)ccc1
• Canonical SMILES: O=C(NC(Cc1[nH]nc(c1)C)C)Nc1cccc(c1)N1C(=O)CN(C1=O)C
• InChI: InChI=1S/C18H22N6O3/c1-11(7-14-8-12(2)21-22-14)19-17(26)20-13-5-4-6-15(9-13)24-16(25)10-23(3)18(24)27/h4-6,8-9,11H,7,10H2,1-3H3,(H,21,22)(H2,19,20,26)
• InChIKey: QQRQFKXNLDOQEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-1-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]urea
• IUPAC传统名: 1-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]-3-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]urea
• 别名: N-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]-N'-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 12.775234
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.338169
• LogD (pH = 7.4): 0.33947566
• Log P: 0.33949417
• 摩尔折射率: 101.1067 cm^3
• 极化性: 37.28909 Å^3
• 极化表面积: 110.43 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: 4
• 质子供体: 3
• Log P: 0.39
• LOG S: -2.23
• 极化表面积: 110.43 Å^2
• 可自由旋转的化学键: 5