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

• ChemBase编号: 664226
• 分子式: C20H17N5OS
• 平均质量: 375.44688
• 单一同位素质量: 375.11538119
• SMILES: n1c(scc1CN(C(=O)c1c(c2nc[nH]n2)cccc1)C)c1ccccc1
• Canonical SMILES: CN(C(=O)c1ccccc1c1nc[nH]n1)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C20H17N5OS/c1-25(11-15-12-27-19(23-15)14-7-3-2-4-8-14)20(26)17-10-6-5-9-16(17)18-21-13-22-24-18/h2-10,12-13H,11H2,1H3,(H,21,22,24)
• InChIKey: DPFJOGQDVPXAOB-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-(1H-1,2,4-triazol-3-yl)benzamide
• IUPAC传统名: N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-2-(1H-1,2,4-triazol-3-yl)benzamide
• 别名: N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-2-(1H-1,2,4-triazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 8.823443
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7320116
• LogD (pH = 7.4): 3.7165835
• Log P: 3.732362
• 摩尔折射率: 127.6028 cm^3
• 极化性: 40.68832 Å^3
• 极化表面积: 74.77 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: 1
• Log P: 2.17
• LOG S: -3.79
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5