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

• ChemBase编号: 493136
• 分子式: C21H20ClFN6O2
• 平均质量: 442.8739032
• 单一同位素质量: 442.13202981
• SMILES: c1(nnn(c1)Cc1c(cc(cc1)F)Cl)C(=O)N(CCc1nc2c([nH]1)ccc(c2)OC)C
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)CCN(C(=O)c1nnn(c1)Cc1ccc(cc1Cl)F)C
• InChI: InChI=1S/C21H20ClFN6O2/c1-28(8-7-20-24-17-6-5-15(31-2)10-18(17)25-20)21(30)19-12-29(27-26-19)11-13-3-4-14(23)9-16(13)22/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,24,25)
• InChIKey: GUQMILQVGYRPKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.138744
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.881729
• LogD (pH = 7.4): 3.3276987
• Log P: 3.3385317
• 摩尔折射率: 125.4647 cm^3
• 极化性: 43.992092 Å^3
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.61
• LOG S: -5.2
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 6