3-cyclopropyl-4-[(3-methylphenyl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 448539
• 分子式: C13H15N3O
• 平均质量: 229.2777
• 单一同位素质量: 229.12151212
• SMILES: n1(c(n[nH]c1=O)C1CC1)Cc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)Cn1c(=O)[nH]nc1C1CC1
• InChI: InChI=1S/C13H15N3O/c1-9-3-2-4-10(7-9)8-16-12(11-5-6-11)14-15-13(16)17/h2-4,7,11H,5-6,8H2,1H3,(H,15,17)
• InChIKey: GDJKTCCILXIZRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-4-[(3-methylphenyl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-cyclopropyl-4-[(3-methylphenyl)methyl]-2H-1,2,4-triazol-3-one
• 别名: 5-cyclopropyl-4-(3-methylbenzyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.4993
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6815042
• LogD (pH = 7.4): 2.681189
• Log P: 2.6815083
• 摩尔折射率: 65.1153 cm^3
• 极化性: 24.752996 Å^3
• 极化表面积: 44.7 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: 2
• 质子供体: 1
• Log P: 2.76
• LOG S: -3.23
• 极化表面积: 50.68 Å^2
• 可自由旋转的化学键: 3