3-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-1-[3-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]urea

• ChemBase编号: 718639
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: c1(nnc([nH]1)C)c1cc(NC(=O)NCCCn2c(ncc2)CC)ccc1
• Canonical SMILES: CCc1nccn1CCCNC(=O)Nc1cccc(c1)c1nnc([nH]1)C
• InChI: InChI=1S/C18H23N7O/c1-3-16-19-9-11-25(16)10-5-8-20-18(26)22-15-7-4-6-14(12-15)17-21-13(2)23-24-17/h4,6-7,9,11-12H,3,5,8,10H2,1-2H3,(H2,20,22,26)(H,21,23,24)
• InChIKey: VGHGXSYBEJPTSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.543327
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.03573981
• LogD (pH = 7.4): 0.7496088
• Log P: 0.96048725
• 摩尔折射率: 113.0812 cm^3
• 极化性: 38.00821 Å^3
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.57
• LOG S: -2.26
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 7