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

• ChemBase编号: 674290
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: n1nc([nH]c1Cc1ccc(NC(=O)NCCCn2c(ncc2)C)cc1)C
• Canonical SMILES: O=C(Nc1ccc(cc1)Cc1nnc([nH]1)C)NCCCn1ccnc1C
• InChI: InChI=1S/C18H23N7O/c1-13-21-17(24-23-13)12-15-4-6-16(7-5-15)22-18(26)20-8-3-10-25-11-9-19-14(25)2/h4-7,9,11H,3,8,10,12H2,1-2H3,(H2,20,22,26)(H,21,23,24)
• InChIKey: ZEPQOHQJHVMGRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.247366
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.8232519
• LogD (pH = 7.4): -0.05531805
• Log P: 0.19258569
• 摩尔折射率: 102.5153 cm^3
• 极化性: 37.266293 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: 0.37
• LOG S: -2.09
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 7