N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide

• ChemBase编号: 623984
• 分子式: C16H16N6O
• 平均质量: 308.33784
• 单一同位素质量: 308.13855916
• SMILES: n1(c2ncc(C(=O)N[C@H](c3ncccc3C)C)cc2)cnnc1
• Canonical SMILES: O=C(c1ccc(nc1)n1cnnc1)N[C@H](c1ncccc1C)C
• InChI: InChI=1S/C16H16N6O/c1-11-4-3-7-17-15(11)12(2)21-16(23)13-5-6-14(18-8-13)22-9-19-20-10-22/h3-10,12H,1-2H3,(H,21,23)/t12-/m0/s1
• InChIKey: YXDBKGRBBJDRTA-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
• 别名: N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-6-(4H-1,2,4-triazol-4-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.376821
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8491569
• LogD (pH = 7.4): 0.89687264
• Log P: 0.89751834
• 摩尔折射率: 97.8229 cm^3
• 极化性: 31.957613 Å^3
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.51
• LOG S: -0.58
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 4