1-(3-chloro-2-fluorophenyl)-3-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]urea

• ChemBase编号: 677969
• 分子式: C15H16ClFN4O
• 平均质量: 322.7651432
• 单一同位素质量: 322.09966705
• SMILES: c1(C(C2CC2)NC(=O)Nc2c(c(Cl)ccc2)F)n(ccn1)C
• Canonical SMILES: O=C(Nc1cccc(c1F)Cl)NC(c1nccn1C)C1CC1
• InChI: InChI=1S/C15H16ClFN4O/c1-21-8-7-18-14(21)13(9-5-6-9)20-15(22)19-11-4-2-3-10(16)12(11)17/h2-4,7-9,13H,5-6H2,1H3,(H2,19,20,22)
• InChIKey: VDRDSXLPSOGASU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-2-fluorophenyl)-3-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]urea
• IUPAC传统名: 1-(3-chloro-2-fluorophenyl)-3-[cyclopropyl(1-methylimidazol-2-yl)methyl]urea
• 别名: N-(3-chloro-2-fluorophenyl)-N'-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 11.367326
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.2371962
• LogD (pH = 7.4): 2.7283344
• Log P: 2.7432125
• 摩尔折射率: 82.994 cm^3
• 极化性: 30.954536 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.75
• LOG S: -3.9
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4