1-[3-chloro-4-(1H-imidazol-1-yl)phenyl]-3-[2-(dimethylamino)ethyl]-3-methylurea

• ChemBase编号: 739309
• 分子式: C15H20ClN5O
• 平均质量: 321.8052
• 单一同位素质量: 321.13563797
• SMILES: C(=O)(Nc1cc(c(n2cncc2)cc1)Cl)N(CCN(C)C)C
• Canonical SMILES: CN(CCN(C(=O)Nc1ccc(c(c1)Cl)n1cncc1)C)C
• InChI: InChI=1S/C15H20ClN5O/c1-19(2)8-9-20(3)15(22)18-12-4-5-14(13(16)10-12)21-7-6-17-11-21/h4-7,10-11H,8-9H2,1-3H3,(H,18,22)
• InChIKey: FICIAUFYFUMZEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-chloro-4-(1H-imidazol-1-yl)phenyl]-3-[2-(dimethylamino)ethyl]-3-methylurea
• IUPAC传统名: 1-[3-chloro-4-(imidazol-1-yl)phenyl]-3-[2-(dimethylamino)ethyl]-3-methylurea
• 别名: N'-[3-chloro-4-(1H-imidazol-1-yl)phenyl]-N-[2-(dimethylamino)ethyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 14.396624
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6157959
• LogD (pH = 7.4): 0.58089584
• Log P: 1.7106165
• 摩尔折射率: 100.1634 cm^3
• 极化性: 34.200962 Å^3
• 极化表面积: 53.4 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: 3
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.19
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5