1-[(2-fluorophenyl)methyl]-N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 745477
• 分子式: C21H21FN6O
• 平均质量: 392.4294432
• 单一同位素质量: 392.17608754
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)NC(c1nc2c([nH]1)ccc(c2)C)CC
• Canonical SMILES: CCC(c1nc2c([nH]1)ccc(c2)C)NC(=O)c1nnn(c1)Cc1ccccc1F
• InChI: InChI=1S/C21H21FN6O/c1-3-16(20-23-17-9-8-13(2)10-18(17)24-20)25-21(29)19-12-28(27-26-19)11-14-6-4-5-7-15(14)22/h4-10,12,16H,3,11H2,1-2H3,(H,23,24)(H,25,29)
• InChIKey: SVRLXGOYUVEPHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-fluorobenzyl)-N-[1-(5-methyl-1H-benzimidazol-2-yl)propyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.40331
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.7943695
• LogD (pH = 7.4): 4.031967
• Log P: 4.0361776
• 摩尔折射率: 118.6597 cm^3
• 极化性: 41.30944 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.36
• LOG S: -5.78
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5