4-[(1R)-1-(4-fluorophenyl)ethyl]-3-[2-(1H-pyrazol-1-yl)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 534353
• 分子式: C15H16FN5O
• 平均质量: 301.3188432
• 单一同位素质量: 301.13388838
• SMILES: n1(c(=O)[nH]nc1CCn1nccc1)[C@@H](c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)[C@H](n1c(n[nH]c1=O)CCn1cccn1)C
• InChI: InChI=1S/C15H16FN5O/c1-11(12-3-5-13(16)6-4-12)21-14(18-19-15(21)22)7-10-20-9-2-8-17-20/h2-6,8-9,11H,7,10H2,1H3,(H,19,22)/t11-/m1/s1
• InChIKey: DVNBDNSRVBUMTP-LLVKDONJSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1R)-1-(4-fluorophenyl)ethyl]-3-[2-(1H-pyrazol-1-yl)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-[(1R)-1-(4-fluorophenyl)ethyl]-5-[2-(pyrazol-1-yl)ethyl]-2H-1,2,4-triazol-3-one
• 别名: 4-[(1R)-1-(4-fluorophenyl)ethyl]-5-[2-(1H-pyrazol-1-yl)ethyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.497244
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2868774
• LogD (pH = 7.4): 2.2866929
• Log P: 2.2870154
• 摩尔折射率: 90.4118 cm^3
• 极化性: 29.754385 Å^3
• 极化表面积: 62.52 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: 1.98
• LOG S: -3.09
• 极化表面积: 68.5 Å^2
• 可自由旋转的化学键: 5