3-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1-[4-(1H-1,2,4-triazol-1-yl)phenyl]urea

• ChemBase编号: 423465
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: n1(ncnc1)c1ccc(NC(=O)NC(Cn2cncc2)C(C)(C)C)cc1
• Canonical SMILES: O=C(NC(C(C)(C)C)Cn1ccnc1)Nc1ccc(cc1)n1ncnc1
• InChI: InChI=1S/C18H23N7O/c1-18(2,3)16(10-24-9-8-19-12-24)23-17(26)22-14-4-6-15(7-5-14)25-13-20-11-21-25/h4-9,11-13,16H,10H2,1-3H3,(H2,22,23,26)
• InChIKey: LGZDCPRGXRTCOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1-[4-(1H-1,2,4-triazol-1-yl)phenyl]urea
• IUPAC传统名: 3-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1-[4-(1,2,4-triazol-1-yl)phenyl]urea
• 别名: N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-N'-[4-(1H-1,2,4-triazol-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 14.62309
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5578394
• LogD (pH = 7.4): 2.0223072
• Log P: 2.0893836
• 摩尔折射率: 101.7832 cm^3
• 极化性: 38.15255 Å^3
• 极化表面积: 89.66 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: 4
• 质子供体: 2
• Log P: 1.67
• LOG S: -3.2
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 6