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

• ChemBase编号: 665702
• 分子式: C18H24N8O2
• 平均质量: 384.43556
• 单一同位素质量: 384.20222205
• SMILES: n1(nnnc1)c1cc(c(NC(=O)NC(Cn2cncc2)C(C)(C)C)cc1)OC
• Canonical SMILES: COc1cc(ccc1NC(=O)NC(C(C)(C)C)Cn1ccnc1)n1cnnn1
• InChI: InChI=1S/C18H24N8O2/c1-18(2,3)16(10-25-8-7-19-11-25)22-17(27)21-14-6-5-13(9-15(14)28-4)26-12-20-23-24-26/h5-9,11-12,16H,10H2,1-4H3,(H2,21,22,27)
• InChIKey: AWVFTNLEJGITEJ-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-[2-methoxy-4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]urea
• IUPAC传统名: 3-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1-[2-methoxy-4-(1,2,3,4-tetrazol-1-yl)phenyl]urea
• 别名: N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-N'-[2-methoxy-4-(1H-tetrazol-1-yl)phenyl]urea

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.498779
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0383914
• LogD (pH = 7.4): 1.5027592
• Log P: 1.5698378
• 摩尔折射率: 107.6455 cm^3
• 极化性: 39.83939 Å^3
• 极化表面积: 111.78 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 2
• Log P: 1.34
• LOG S: -3.15
• 极化表面积: 111.78 Å^2