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

• ChemBase编号: 703464
• 分子式: C16H15FN4O
• 平均质量: 298.3149032
• 单一同位素质量: 298.12298934
• SMILES: n1(c(n[nH]c1=O)Cc1ccncc1)[C@@H](c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)[C@H](n1c(n[nH]c1=O)Cc1ccncc1)C
• InChI: InChI=1S/C16H15FN4O/c1-11(13-2-4-14(17)5-3-13)21-15(19-20-16(21)22)10-12-6-8-18-9-7-12/h2-9,11H,10H2,1H3,(H,20,22)/t11-/m1/s1
• InChIKey: NCLLEPCUZBICKF-LLVKDONJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.489504
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4503531
• LogD (pH = 7.4): 2.5622125
• Log P: 2.5642352
• 摩尔折射率: 79.8751 cm^3
• 极化性: 30.247864 Å^3
• 极化表面积: 57.59 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: 2.34
• LOG S: -2.08
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 4