4-(4-tert-butylphenyl)-3-cyclopropyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 648531
• 分子式: C15H19N3O
• 平均质量: 257.33086
• 单一同位素质量: 257.15281224
• SMILES: n1(c(n[nH]c1=O)C1CC1)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: O=c1[nH]nc(n1c1ccc(cc1)C(C)(C)C)C1CC1
• InChI: InChI=1S/C15H19N3O/c1-15(2,3)11-6-8-12(9-7-11)18-13(10-4-5-10)16-17-14(18)19/h6-10H,4-5H2,1-3H3,(H,17,19)
• InChIKey: XUSGWFLCVNMNOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-tert-butylphenyl)-3-cyclopropyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-(4-tert-butylphenyl)-5-cyclopropyl-2H-1,2,4-triazol-3-one
• 别名: 4-(4-tert-butylphenyl)-5-cyclopropyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.6326065
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.646599
• LogD (pH = 7.4): 3.644285
• Log P: 3.6466286
• 摩尔折射率: 73.905 cm^3
• 极化性: 28.417189 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: 4.07
• LOG S: -4.55
• 极化表面积: 50.68 Å^2
• 可自由旋转的化学键: 3