3-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-1-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea

• ChemBase编号: 490865
• 分子式: C17H23N7O2
• 平均质量: 357.41022
• 单一同位素质量: 357.19132301
• SMILES: C1(=O)N(c2cc(NC(=O)NCCn3nc(nc3C)C)ccc2)CCN1C
• Canonical SMILES: O=C(Nc1cccc(c1)N1CCN(C1=O)C)NCCn1nc(nc1C)C
• InChI: InChI=1S/C17H23N7O2/c1-12-19-13(2)24(21-12)8-7-18-16(25)20-14-5-4-6-15(11-14)23-10-9-22(3)17(23)26/h4-6,11H,7-10H2,1-3H3,(H2,18,20,25)
• InChIKey: VIRGHSVOEVZDML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-1-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea
• IUPAC传统名: 3-[2-(dimethyl-1,2,4-triazol-1-yl)ethyl]-1-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea
• 别名: N-[2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-N'-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.267796
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.680108
• LogD (pH = 7.4): 0.68103105
• Log P: 0.6810434
• 摩尔折射率: 110.206 cm^3
• 极化性: 36.255184 Å^3
• 极化表面积: 95.39 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: 2
• Log P: 0.5
• LOG S: -2.23
• 极化表面积: 95.39 Å^2
• 可自由旋转的化学键: 5