N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide

• ChemBase编号: 712891
• 分子式: C19H16N6OS
• 平均质量: 376.43494
• 单一同位素质量: 376.11063016
• SMILES: n1(c2cc(C(=O)N(Cc3nc(sc3)c3ccccc3)C)ccn2)cnnc1
• Canonical SMILES: CN(C(=O)c1ccnc(c1)n1cnnc1)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C19H16N6OS/c1-24(10-16-11-27-18(23-16)14-5-3-2-4-6-14)19(26)15-7-8-20-17(9-15)25-12-21-22-13-25/h2-9,11-13H,10H2,1H3
• InChIKey: YEZWDSXBAJYQFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide
• IUPAC传统名: N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-2-(1,2,4-triazol-4-yl)pyridine-4-carboxamide
• 别名: N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-2-(4H-1,2,4-triazol-4-yl)isonicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9398265
• LogD (pH = 7.4): 1.940239
• Log P: 1.9402442
• 摩尔折射率: 125.6514 cm^3
• 极化性: 39.135685 Å^3
• 极化表面积: 76.8 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: 5
• 质子供体: 0
• Log P: 1.08
• LOG S: -2.87
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5