N-[(4-phenyl-1,3-thiazol-5-yl)methyl]-4-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase编号: 842436
• 分子式: C19H15N5OS
• 平均质量: 361.4203
• 单一同位素质量: 361.09973113
• SMILES: n1(cnnc1)c1ccc(C(=O)NCc2c(ncs2)c2ccccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cnnc1)NCc1scnc1c1ccccc1
• InChI: InChI=1S/C19H15N5OS/c25-19(15-6-8-16(9-7-15)24-11-22-23-12-24)20-10-17-18(21-13-26-17)14-4-2-1-3-5-14/h1-9,11-13H,10H2,(H,20,25)
• InChIKey: HQUBGTCHTHQQEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-phenyl-1,3-thiazol-5-yl)methyl]-4-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC传统名: N-[(4-phenyl-1,3-thiazol-5-yl)methyl]-4-(1,2,4-triazol-4-yl)benzamide
• 别名: N-[(4-phenyl-1,3-thiazol-5-yl)methyl]-4-(4H-1,2,4-triazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.180926
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3988898
• LogD (pH = 7.4): 2.3990538
• Log P: 2.399056
• 摩尔折射率: 112.567 cm^3
• 极化性: 39.52193 Å^3
• 极化表面积: 72.7 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: 1.66
• LOG S: -3.25
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5