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

• ChemBase编号: 399447
• 分子式: C17H20FN5O
• 平均质量: 329.3720032
• 单一同位素质量: 329.16518851
• SMILES: n1(c(n[nH]c1=O)Cn1nc(c(c1C)C)C)[C@@H](c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)[C@H](n1c(n[nH]c1=O)Cn1nc(c(c1C)C)C)C
• InChI: InChI=1S/C17H20FN5O/c1-10-11(2)21-22(12(10)3)9-16-19-20-17(24)23(16)13(4)14-5-7-15(18)8-6-14/h5-8,13H,9H2,1-4H3,(H,20,24)/t13-/m1/s1
• InChIKey: YZMQSZHNOHWZLZ-CYBMUJFWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.74338
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8920035
• LogD (pH = 7.4): 2.8925087
• Log P: 2.8943555
• 摩尔折射率: 100.4948 cm^3
• 极化性: 33.26536 Å^3
• 极化表面积: 62.52 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: 3
• 质子供体: 1
• Log P: 2.59
• LOG S: -3.81
• 极化表面积: 68.5 Å^2
• 可自由旋转的化学键: 4