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

• ChemBase编号: 313810
• 分子式: C15H19N9O
• 平均质量: 341.37106
• 单一同位素质量: 341.17125627
• SMILES: n1(nnnc1)c1cc(NC(=O)NC(Cn2ncnc2)C)c(c(c1)C)C
• Canonical SMILES: O=C(Nc1cc(cc(c1C)C)n1cnnn1)NC(Cn1ncnc1)C
• InChI: InChI=1S/C15H19N9O/c1-10-4-13(24-9-17-21-22-24)5-14(12(10)3)20-15(25)19-11(2)6-23-8-16-7-18-23/h4-5,7-9,11H,6H2,1-3H3,(H2,19,20,25)
• InChIKey: RFQUXCSZBIDLMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.420931
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.124752
• LogD (pH = 7.4): 1.1249868
• Log P: 1.1249901
• 摩尔折射率: 108.097 cm^3
• 极化性: 34.454746 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: 0.48
• LOG S: -2.1
• 极化表面积: 115.44 Å^2
• 可自由旋转的化学键: 5