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

• ChemBase编号: 774955
• 分子式: C16H21N9O
• 平均质量: 355.39764
• 单一同位素质量: 355.18690634
• SMILES: c1(ncnn1C)C(NC(=O)Nc1ccc(n2nnnc2C)cc1)C(C)C
• Canonical SMILES: O=C(NC(c1ncnn1C)C(C)C)Nc1ccc(cc1)n1nnnc1C
• InChI: InChI=1S/C16H21N9O/c1-10(2)14(15-17-9-18-24(15)4)20-16(26)19-12-5-7-13(8-6-12)25-11(3)21-22-23-25/h5-10,14H,1-4H3,(H2,19,20,26)
• InChIKey: HWDSTOCFIMKJFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.451149
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2567744
• LogD (pH = 7.4): 1.2568147
• Log P: 1.2568152
• 摩尔折射率: 111.3766 cm^3
• 极化性: 36.28016 Å^3
• 极化表面积: 115.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.83
• LOG S: -2.5
• 极化表面积: 115.44 Å^2
• 可自由旋转的化学键: 5