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

• ChemBase编号: 552625
• 分子式: C15H19N9O
• 平均质量: 341.37106
• 单一同位素质量: 341.17125627
• SMILES: n1(nnnc1C)c1cc(NC(=O)NCc2n(cnn2)CCC)ccc1
• Canonical SMILES: CCCn1cnnc1CNC(=O)Nc1cccc(c1)n1nnnc1C
• InChI: InChI=1S/C15H19N9O/c1-3-7-23-10-17-20-14(23)9-16-15(25)18-12-5-4-6-13(8-12)24-11(2)19-21-22-24/h4-6,8,10H,3,7,9H2,1-2H3,(H2,16,18,25)
• InChIKey: MBILAYZCXQWKMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.259241
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.08318136
• LogD (pH = 7.4): 0.08329802
• Log P: 0.083300084
• 摩尔折射率: 97.1499 cm^3
• 极化性: 34.45765 Å^3
• 极化表面积: 115.44 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: 0.67
• LOG S: -2.26
• 极化表面积: 115.44 Å^2
• 可自由旋转的化学键: 6