N-{3-[methyl(phenyl)amino]propyl}-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide

• ChemBase编号: 831807
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: n1(c2ncc(C(=O)NCCCN(c3ccccc3)C)cc2)cnnc1
• Canonical SMILES: O=C(c1ccc(nc1)n1cnnc1)NCCCN(c1ccccc1)C
• InChI: InChI=1S/C18H20N6O/c1-23(16-6-3-2-4-7-16)11-5-10-19-18(25)15-8-9-17(20-12-15)24-13-21-22-14-24/h2-4,6-9,12-14H,5,10-11H2,1H3,(H,19,25)
• InChIKey: VSYMLDUUTYSWDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[methyl(phenyl)amino]propyl}-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-{3-[methyl(phenyl)amino]propyl}-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
• 别名: N-{3-[methyl(phenyl)amino]propyl}-6-(4H-1,2,4-triazol-4-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.418414
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.92821467
• LogD (pH = 7.4): 1.1921307
• Log P: 1.1967846
• 摩尔折射率: 109.7373 cm^3
• 极化性: 35.906334 Å^3
• 极化表面积: 75.94 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: 4
• 质子供体: 1
• Log P: 1.55
• LOG S: -2.98
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7