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

• ChemBase编号: 845860
• 分子式: C17H18N4O
• 平均质量: 294.35102
• 单一同位素质量: 294.14806122
• SMILES: n1(c(n[nH]c1=O)Cc1cnccc1)[C@H](c1ccccc1)CC
• Canonical SMILES: CC[C@H](n1c(n[nH]c1=O)Cc1cccnc1)c1ccccc1
• InChI: InChI=1S/C17H18N4O/c1-2-15(14-8-4-3-5-9-14)21-16(19-20-17(21)22)11-13-7-6-10-18-12-13/h3-10,12,15H,2,11H2,1H3,(H,20,22)/t15-/m0/s1
• InChIKey: OBUNVNLYIXWQSN-HNNXBMFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.104614
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9277601
• LogD (pH = 7.4): 2.9430537
• Log P: 2.9440556
• 摩尔折射率: 84.1827 cm^3
• 极化性: 32.409172 Å^3
• 极化表面积: 57.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.73
• LOG S: -2.38
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 5