3-[5-(2-fluorophenyl)-4H-1,2,4-triazol-3-yl]-1-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]urea

• ChemBase编号: 639472
• 分子式: C18H22FN7O
• 平均质量: 371.4119832
• 单一同位素质量: 371.18698658
• SMILES: c1([nH]c(nn1)NC(=O)NC(Cn1cncc1)C(C)(C)C)c1c(F)cccc1
• Canonical SMILES: O=C(Nc1nnc([nH]1)c1ccccc1F)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C18H22FN7O/c1-18(2,3)14(10-26-9-8-20-11-26)21-17(27)23-16-22-15(24-25-16)12-6-4-5-7-13(12)19/h4-9,11,14H,10H2,1-3H3,(H3,21,22,23,24,25,27)
• InChIKey: PSVDHJPAOBUKGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2-fluorophenyl)-4H-1,2,4-triazol-3-yl]-1-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]urea
• IUPAC传统名: 3-[5-(2-fluorophenyl)-4H-1,2,4-triazol-3-yl]-1-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]urea
• 别名: N-[5-(2-fluorophenyl)-4H-1,2,4-triazol-3-yl]-N'-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]urea

理论计算性质

JChem

• Acid pKa: 7.45628
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.9260991
• LogD (pH = 7.4): 2.1263208
• Log P: 2.1848304
• 摩尔折射率: 112.2097 cm^3
• 极化性: 37.86983 Å^3
• 极化表面积: 100.52 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: 4
• 质子供体: 3
• Log P: 3.17
• LOG S: -4.61
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 6