4-(5-chloro-2-methylphenyl)-3-propyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 774920
• 分子式: C12H14ClN3O
• 平均质量: 251.71206
• 单一同位素质量: 251.08253976
• SMILES: n1(c(=O)[nH]nc1CCC)c1cc(ccc1C)Cl
• Canonical SMILES: CCCc1n[nH]c(=O)n1c1cc(Cl)ccc1C
• InChI: InChI=1S/C12H14ClN3O/c1-3-4-11-14-15-12(17)16(11)10-7-9(13)6-5-8(10)2/h5-7H,3-4H2,1-2H3,(H,15,17)
• InChIKey: OMTWUALIVHQSOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.639974
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5843177
• LogD (pH = 7.4): 3.5820425
• Log P: 3.5843468
• 摩尔折射率: 66.9138 cm^3
• 极化性: 25.513964 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.07
• LOG S: -4.51
• 极化表面积: 50.68 Å^2
• 可自由旋转的化学键: 3