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

• ChemBase编号: 503552
• 分子式: C15H19N9O
• 平均质量: 341.37106
• 单一同位素质量: 341.17125627
• SMILES: c1(nn(nn1)C)c1cc(NC(=O)NC(Cn2ncnc2)C)c(cc1)C
• Canonical SMILES: CC(Cn1cncn1)NC(=O)Nc1cc(ccc1C)c1nnn(n1)C
• InChI: InChI=1S/C15H19N9O/c1-10-4-5-12(14-20-22-23(3)21-14)6-13(10)19-15(25)18-11(2)7-24-9-16-8-17-24/h4-6,8-9,11H,7H2,1-3H3,(H2,18,19,25)
• InChIKey: ZJXFERPYWFJCPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.383137
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7750407
• LogD (pH = 7.4): 1.775279
• Log P: 1.7752825
• 摩尔折射率: 128.6991 cm^3
• 极化性: 34.45309 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: 0.68
• LOG S: -2.27
• 极化表面积: 115.44 Å^2
• 可自由旋转的化学键: 5