N-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide

• ChemBase编号: 427903
• 分子式: C17H15ClFN5O
• 平均质量: 359.7853032
• 单一同位素质量: 359.09491603
• SMILES: n1(c2cc(C(=O)N(Cc3c(F)cccc3Cl)CC)ccn2)cnnc1
• Canonical SMILES: CCN(C(=O)c1ccnc(c1)n1cnnc1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C17H15ClFN5O/c1-2-23(9-13-14(18)4-3-5-15(13)19)17(25)12-6-7-20-16(8-12)24-10-21-22-11-24/h3-8,10-11H,2,9H2,1H3
• InChIKey: GZRNEVIUFKMCHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide
• IUPAC传统名: N-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-2-(1,2,4-triazol-4-yl)pyridine-4-carboxamide
• 别名: N-(2-chloro-6-fluorobenzyl)-N-ethyl-2-(4H-1,2,4-triazol-4-yl)isonicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2784557
• LogD (pH = 7.4): 2.27876
• Log P: 2.2787638
• 摩尔折射率: 105.6334 cm^3
• 极化性: 34.5391 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 0.79
• LOG S: -2.5
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5