3-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-1-(3-fluoro-5-methylphenyl)urea

• ChemBase编号: 853515
• 分子式: C16H19FN4O
• 平均质量: 302.3466632
• 单一同位素质量: 302.15428947
• SMILES: c1(C(C2CC2)NC(=O)Nc2cc(cc(c2)C)F)n(ccn1)C
• Canonical SMILES: O=C(NC(c1nccn1C)C1CC1)Nc1cc(C)cc(c1)F
• InChI: InChI=1S/C16H19FN4O/c1-10-7-12(17)9-13(8-10)19-16(22)20-14(11-3-4-11)15-18-5-6-21(15)2/h5-9,11,14H,3-4H2,1-2H3,(H2,19,20,22)
• InChIKey: AXHDDSDRFXFZKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-1-(3-fluoro-5-methylphenyl)urea
• IUPAC传统名: 3-[cyclopropyl(1-methylimidazol-2-yl)methyl]-1-(3-fluoro-5-methylphenyl)urea
• 别名: N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-N'-(3-fluoro-5-methylphenyl)urea

理论计算性质

JChem

• Acid pKa: 12.972515
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.1465733
• LogD (pH = 7.4): 2.6377544
• Log P: 2.6525893
• 摩尔折射率: 83.2304 cm^3
• 极化性: 30.760376 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: 2.56
• LOG S: -3.59
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4