3-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1-[5-methyl-2-(1H-1,2,3,4-tetrazol-1-yl)phenyl]urea

• ChemBase编号: 757023
• 分子式: C18H24N8O
• 平均质量: 368.43616
• 单一同位素质量: 368.20730743
• SMILES: n1(nnnc1)c1c(NC(=O)NC(Cn2cncc2)C(C)(C)C)cc(cc1)C
• Canonical SMILES: O=C(NC(C(C)(C)C)Cn1ccnc1)Nc1cc(C)ccc1n1cnnn1
• InChI: InChI=1S/C18H24N8O/c1-13-5-6-15(26-12-20-23-24-26)14(9-13)21-17(27)22-16(18(2,3)4)10-25-8-7-19-11-25/h5-9,11-12,16H,10H2,1-4H3,(H2,21,22,27)
• InChIKey: KSIFDXHXYJRNCF-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-[5-methyl-2-(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-[5-methyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]urea
• 别名: N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-N'-[5-methyl-2-(1H-tetrazol-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 12.42025
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.709484
• LogD (pH = 7.4): 2.1738513
• Log P: 2.2409306
• 摩尔折射率: 106.2235 cm^3
• 极化性: 39.067047 Å^3
• 极化表面积: 102.55 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: 5
• 质子供体: 2
• Log P: 1.9
• LOG S: -3.51
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 6