2-{[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]amino}-N-(2-fluoro-5-methylphenyl)acetamide

• ChemBase编号: 494392
• 分子式: C17H21FN4O
• 平均质量: 316.3732432
• 单一同位素质量: 316.16993953
• SMILES: c1(n(ccn1)C)C(C1CC1)NCC(=O)Nc1c(ccc(c1)C)F
• Canonical SMILES: O=C(Nc1cc(C)ccc1F)CNC(c1nccn1C)C1CC1
• InChI: InChI=1S/C17H21FN4O/c1-11-3-6-13(18)14(9-11)21-15(23)10-20-16(12-4-5-12)17-19-7-8-22(17)2/h3,6-9,12,16,20H,4-5,10H2,1-2H3,(H,21,23)
• InChIKey: VTTZOFHWXFUXRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]amino}-N-(2-fluoro-5-methylphenyl)acetamide
• IUPAC传统名: 2-{[cyclopropyl(1-methylimidazol-2-yl)methyl]amino}-N-(2-fluoro-5-methylphenyl)acetamide
• 别名: 2-{[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]amino}-N-(2-fluoro-5-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.554446
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9124635
• LogD (pH = 7.4): 2.16394
• Log P: 2.2709093
• 摩尔折射率: 87.7913 cm^3
• 极化性: 32.974827 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.37
• LOG S: -2.68
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 6