4-(4-methoxy-2-methylphenyl)-3-(1H-1,2,3,4-tetrazol-5-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 556798
• 分子式: C12H13N7O2
• 平均质量: 287.27732
• 单一同位素质量: 287.11307269
• SMILES: n1(c(n[nH]c1=O)Cc1nnn[nH]1)c1c(cc(cc1)OC)C
• Canonical SMILES: COc1ccc(c(c1)C)n1c(n[nH]c1=O)Cc1nnn[nH]1
• InChI: InChI=1S/C12H13N7O2/c1-7-5-8(21-2)3-4-9(7)19-11(15-16-12(19)20)6-10-13-17-18-14-10/h3-5H,6H2,1-2H3,(H,16,20)(H,13,14,17,18)
• InChIKey: OUHNYULCDHWTRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methoxy-2-methylphenyl)-3-(1H-1,2,3,4-tetrazol-5-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-(4-methoxy-2-methylphenyl)-5-(1H-1,2,3,4-tetrazol-5-ylmethyl)-2H-1,2,4-triazol-3-one
• 别名: 4-(4-methoxy-2-methylphenyl)-5-(1H-tetrazol-5-ylmethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 2.4875298
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.45006797
• LogD (pH = 7.4): -0.46869504
• Log P: 1.1452007
• 摩尔折射率: 75.804 cm^3
• 极化性: 27.237942 Å^3
• 极化表面积: 108.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.54
• LOG S: -1.75
• 极化表面积: 114.37 Å^2
• 可自由旋转的化学键: 4