4-[(2-fluorophenyl)methyl]-3-(1H-1,2,3,4-tetrazol-5-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 710079
• 分子式: C11H10FN7O
• 平均质量: 275.2418032
• 单一同位素质量: 275.0930862
• SMILES: n1(c(n[nH]c1=O)Cc1nnn[nH]1)Cc1c(F)cccc1
• Canonical SMILES: Fc1ccccc1Cn1c(n[nH]c1=O)Cc1nnn[nH]1
• InChI: InChI=1S/C11H10FN7O/c12-8-4-2-1-3-7(8)6-19-10(15-16-11(19)20)5-9-13-17-18-14-9/h1-4H,5-6H2,(H,16,20)(H,13,14,17,18)
• InChIKey: QMOSYRXGTDQOPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.4877942
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.59657335
• LogD (pH = 7.4): -0.61377424
• Log P: 0.99866724
• 摩尔折射率: 69.351 cm^3
• 极化性: 24.55286 Å^3
• 极化表面积: 99.16 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: 5
• 质子供体: 2
• Log P: 0.28
• LOG S: -2.76
• 极化表面积: 105.14 Å^2
• 可自由旋转的化学键: 4