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

• ChemBase编号: 665796
• 分子式: C14H17N3O
• 平均质量: 243.30428
• 单一同位素质量: 243.13716218
• SMILES: n1(c(n[nH]c1=O)C1CC1)[C@H](c1ccccc1)CC
• Canonical SMILES: CC[C@H](n1c(n[nH]c1=O)C1CC1)c1ccccc1
• InChI: InChI=1S/C14H17N3O/c1-2-12(10-6-4-3-5-7-10)17-13(11-8-9-11)15-16-14(17)18/h3-7,11-12H,2,8-9H2,1H3,(H,16,18)/t12-/m0/s1
• InChIKey: FSMBTBWIQOWKPV-LBPRGKRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.491774
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1071804
• LogD (pH = 7.4): 3.1068594
• Log P: 3.1071844
• 摩尔折射率: 69.0169 cm^3
• 极化性: 26.669838 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.1
• LOG S: -3.62
• 极化表面积: 50.68 Å^2
• 可自由旋转的化学键: 4