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

• ChemBase编号: 780534
• 分子式: C19H20FN5O
• 平均质量: 353.3934032
• 单一同位素质量: 353.16518851
• SMILES: n1(c2nc(C(=O)N(Cc3c(F)cccc3)C(CC)C)ccc2)cnnc1
• Canonical SMILES: CCC(N(C(=O)c1cccc(n1)n1cnnc1)Cc1ccccc1F)C
• InChI: InChI=1S/C19H20FN5O/c1-3-14(2)25(11-15-7-4-5-8-16(15)20)19(26)17-9-6-10-18(23-17)24-12-21-22-13-24/h4-10,12-14H,3,11H2,1-2H3
• InChIKey: PJVILCVHCJGURS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9995651
• LogD (pH = 7.4): 2.9996657
• Log P: 2.999667
• 摩尔折射率: 109.3994 cm^3
• 极化性: 36.283825 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 1.77
• LOG S: -3.29
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6