3-(3-fluorophenyl)-N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}benzamide

• ChemBase编号: 421491
• 分子式: C20H21FN4O
• 平均质量: 352.4053432
• 单一同位素质量: 352.16993953
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)c1cc(c2cc(F)ccc2)ccc1)C
• Canonical SMILES: Fc1cccc(c1)c1cccc(c1)C(=O)N(Cc1nncn1C(C)C)C
• InChI: InChI=1S/C20H21FN4O/c1-14(2)25-13-22-23-19(25)12-24(3)20(26)17-8-4-6-15(10-17)16-7-5-9-18(21)11-16/h4-11,13-14H,12H2,1-3H3
• InChIKey: SNOPVBYAIHODPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}benzamide
• IUPAC传统名: 3-(3-fluorophenyl)-N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N-methylbenzamide
• 别名: 3'-fluoro-N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methylbiphenyl-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7768302
• LogD (pH = 7.4): 2.776941
• Log P: 2.7769425
• 摩尔折射率: 101.4571 cm^3
• 极化性: 38.40532 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 2.31
• LOG S: -3.74
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5