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

• ChemBase编号: 665650
• 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)NCc2n(cnc2)CCOC)cc1
• Canonical SMILES: COCCn1cncc1CNC(=O)Nc1ccc(cc1)n1nnnc1C
• InChI: InChI=1S/C16H20N8O2/c1-12-20-21-22-24(12)14-5-3-13(4-6-14)19-16(25)18-10-15-9-17-11-23(15)7-8-26-2/h3-6,9,11H,7-8,10H2,1-2H3,(H2,18,19,25)
• InChIKey: UPRPJFQJFYDWFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.505516
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.50765
• LogD (pH = 7.4): -0.067148805
• Log P: -0.03571944
• 摩尔折射率: 99.2551 cm^3
• 极化性: 36.027073 Å^3
• 极化表面积: 111.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.56
• LOG S: -2.63
• 极化表面积: 111.78 Å^2
• 可自由旋转的化学键: 7