N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]-1-{[2-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 449461
• 分子式: C22H21F3N6O
• 平均质量: 442.4369496
• 单一同位素质量: 442.17289398
• SMILES: c1(nnn(c1)Cc1c(C(F)(F)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)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C22H21F3N6O/c1-3-16(20-26-17-9-8-13(2)10-18(17)27-20)28-21(32)19-12-31(30-29-19)11-14-6-4-5-7-15(14)22(23,24)25/h4-10,12,16H,3,11H2,1-2H3,(H,26,27)(H,28,32)
• InChIKey: MIAQDLDTHWYHGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.403376
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.529516
• LogD (pH = 7.4): 4.7671137
• Log P: 4.771324
• 摩尔折射率: 124.417 cm^3
• 极化性: 42.66343 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.1
• LOG S: -6.66
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5