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

• ChemBase编号: 540755
• 分子式: C18H24N8O
• 平均质量: 368.43616
• 单一同位素质量: 368.20730743
• SMILES: c1(nn(nn1)C)c1cc(NC(=O)NC(c2n(ccn2)C)CCC)c(cc1)C
• Canonical SMILES: CCCC(c1nccn1C)NC(=O)Nc1cc(ccc1C)c1nnn(n1)C
• InChI: InChI=1S/C18H24N8O/c1-5-6-14(17-19-9-10-25(17)3)20-18(27)21-15-11-13(8-7-12(15)2)16-22-24-26(4)23-16/h7-11,14H,5-6H2,1-4H3,(H2,20,21,27)
• InChIKey: OQJSEHSCADOKFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.343369
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8638492
• LogD (pH = 7.4): 3.3776996
• Log P: 3.3930488
• 摩尔折射率: 127.5238 cm^3
• 极化性: 38.905483 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: 2.3
• LOG S: -3.85
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 6