3-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-1-[2-fluoro-5-(4H-1,2,4-triazol-4-yl)phenyl]urea

• ChemBase编号: 737985
• 分子式: C16H19FN8O
• 平均质量: 358.3734632
• 单一同位素质量: 358.16658549
• SMILES: n1c(n(nc1C)CCCNC(=O)Nc1cc(n2cnnc2)ccc1F)C
• Canonical SMILES: O=C(Nc1cc(ccc1F)n1cnnc1)NCCCn1nc(nc1C)C
• InChI: InChI=1S/C16H19FN8O/c1-11-21-12(2)25(23-11)7-3-6-18-16(26)22-15-8-13(4-5-14(15)17)24-9-19-20-10-24/h4-5,8-10H,3,6-7H2,1-2H3,(H2,18,22,26)
• InChIKey: CYWAMCPEHUVLOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.435811
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.2918639
• LogD (pH = 7.4): 0.29289836
• Log P: 0.29295063
• 摩尔折射率: 118.9724 cm^3
• 极化性: 35.02314 Å^3
• 极化表面积: 102.55 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: 5
• 质子供体: 2
• Log P: 0.13
• LOG S: -3.23
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 6