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

• ChemBase编号: 791510
• 分子式: C18H24N8O
• 平均质量: 368.43616
• 单一同位素质量: 368.20730743
• SMILES: n1(c(nnc1)CCNC(=O)Nc1ccc(Cc2nnc([nH]2)C)cc1)C(C)C
• Canonical SMILES: O=C(Nc1ccc(cc1)Cc1nnc([nH]1)C)NCCc1nncn1C(C)C
• InChI: InChI=1S/C18H24N8O/c1-12(2)26-11-20-25-17(26)8-9-19-18(27)22-15-6-4-14(5-7-15)10-16-21-13(3)23-24-16/h4-7,11-12H,8-10H2,1-3H3,(H2,19,22,27)(H,21,23,24)
• InChIKey: NYEZZVNYWSHKFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.241873
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.05238019
• LogD (pH = 7.4): 0.05533015
• Log P: 0.05542398
• 摩尔折射率: 107.1428 cm^3
• 极化性: 38.240875 Å^3
• 极化表面积: 113.41 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: 5
• 质子供体: 3
• Log P: 0.55
• LOG S: -2.36
• 极化表面积: 113.41 Å^2
• 可自由旋转的化学键: 7