3-(dimethyl-1H-1,2,4-triazol-3-yl)-1-[2-(6-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]urea

• ChemBase编号: 641073
• 分子式: C14H16FN7O
• 平均质量: 317.3215432
• 单一同位素质量: 317.14003639
• SMILES: n1c(nn(c1C)C)NC(=O)NCCc1nc2c([nH]1)cc(cc2)F
• Canonical SMILES: O=C(Nc1nn(c(n1)C)C)NCCc1nc2c([nH]1)cc(cc2)F
• InChI: InChI=1S/C14H16FN7O/c1-8-17-13(21-22(8)2)20-14(23)16-6-5-12-18-10-4-3-9(15)7-11(10)19-12/h3-4,7H,5-6H2,1-2H3,(H,18,19)(H2,16,20,21,23)
• InChIKey: RYXGREXAMLNENI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1H-1,2,4-triazol-3-yl)-1-[2-(6-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]urea
• IUPAC传统名: 3-(dimethyl-1,2,4-triazol-3-yl)-1-[2-(5-fluoro-3H-1,3-benzodiazol-2-yl)ethyl]urea
• 别名: N-(1,5-dimethyl-1H-1,2,4-triazol-3-yl)-N'-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 11.2240095
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.84127885
• LogD (pH = 7.4): 1.1030691
• Log P: 1.1078904
• 摩尔折射率: 94.7245 cm^3
• 极化性: 31.267704 Å^3
• 极化表面积: 100.52 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: 4
• 质子供体: 3
• Log P: 1.5
• LOG S: -2.79
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 4