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

• ChemBase编号: 712960
• 分子式: C15H19N9O
• 平均质量: 341.37106
• 单一同位素质量: 341.17125627
• SMILES: c1([nH]c(nn1)CCC)NC(=O)N(Cc1cc(c2nnn[nH]2)ccc1)C
• Canonical SMILES: CCCc1nnc([nH]1)NC(=O)N(Cc1cccc(c1)c1nnn[nH]1)C
• InChI: InChI=1S/C15H19N9O/c1-3-5-12-16-14(21-18-12)17-15(25)24(2)9-10-6-4-7-11(8-10)13-19-22-23-20-13/h4,6-8H,3,5,9H2,1-2H3,(H,19,20,22,23)(H2,16,17,18,21,25)
• InChIKey: UYXOSUWTBRRFEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.2926426
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.11324423
• LogD (pH = 7.4): -0.41541868
• Log P: 1.1007308
• 摩尔折射率: 107.6788 cm^3
• 极化性: 34.546543 Å^3
• 极化表面积: 128.37 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: 3
• Log P: 1.11
• LOG S: -2.64
• 极化表面积: 128.37 Å^2
• 可自由旋转的化学键: 6