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

• ChemBase编号: 822066
• 分子式: C16H20N8O2
• 平均质量: 356.3824
• 单一同位素质量: 356.17092192
• SMILES: n1(nnnc1C)c1ccc(NC(=O)N(Cc2n(ccn2)C)CCO)cc1
• Canonical SMILES: OCCN(C(=O)Nc1ccc(cc1)n1nnnc1C)Cc1nccn1C
• InChI: InChI=1S/C16H20N8O2/c1-12-19-20-21-24(12)14-5-3-13(4-6-14)18-16(26)23(9-10-25)11-15-17-7-8-22(15)2/h3-8,25H,9-11H2,1-2H3,(H,18,26)
• InChIKey: TYLRPXWUQDRJSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.284207
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.85011977
• LogD (pH = 7.4): -0.3196316
• Log P: -0.30200455
• 摩尔折射率: 98.8501 cm^3
• 极化性: 35.95823 Å^3
• 极化表面积: 113.99 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: 6
• 质子供体: 2
• Log P: -0.37
• LOG S: -2.79
• 极化表面积: 113.99 Å^2
• 可自由旋转的化学键: 6