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

• ChemBase编号: 680741
• 分子式: C20H17N5OS
• 平均质量: 375.44688
• 单一同位素质量: 375.11538119
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N(Cc1nc(sc1)c1ccccc1)C
• Canonical SMILES: O=C(c1nnn(c1)c1ccccc1)N(Cc1csc(n1)c1ccccc1)C
• InChI: InChI=1S/C20H17N5OS/c1-24(12-16-14-27-19(21-16)15-8-4-2-5-9-15)20(26)18-13-25(23-22-18)17-10-6-3-7-11-17/h2-11,13-14H,12H2,1H3
• InChIKey: JOUYXIKMTGIXBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8514314
• LogD (pH = 7.4): 3.851538
• Log P: 3.8515394
• 摩尔折射率: 115.6769 cm^3
• 极化性: 40.6926 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: 2.82
• LOG S: -4.35
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5