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

• ChemBase编号: 418374
• 分子式: C15H19N9O
• 平均质量: 341.37106
• 单一同位素质量: 341.17125627
• SMILES: c1(nc([nH]n1)C)C(NC(=O)Nc1cc(n2nnnc2)cc(c1C)C)C
• Canonical SMILES: O=C(NC(c1n[nH]c(n1)C)C)Nc1cc(cc(c1C)C)n1cnnn1
• InChI: InChI=1S/C15H19N9O/c1-8-5-12(24-7-16-22-23-24)6-13(9(8)2)19-15(25)17-10(3)14-18-11(4)20-21-14/h5-7,10H,1-4H3,(H2,17,19,25)(H,18,20,21)
• InChIKey: PETCHWQUUQXYKP-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-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]urea
• IUPAC传统名: 1-[2,3-dimethyl-5-(1,2,3,4-tetrazol-1-yl)phenyl]-3-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]urea
• 别名: N-[2,3-dimethyl-5-(1H-tetrazol-1-yl)phenyl]-N'-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 9.026871
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.8259661
• LogD (pH = 7.4): 1.8165298
• Log P: 1.8263804
• 摩尔折射率: 97.4311 cm^3
• 极化性: 34.376965 Å^3
• 极化表面积: 126.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.69
• LOG S: -2.28
• 极化表面积: 126.3 Å^2
• 可自由旋转的化学键: 4