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

• ChemBase编号: 772550
• 分子式: C15H16N6OS
• 平均质量: 328.39214
• 单一同位素质量: 328.11063016
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)NCc1nc(sc1)N
• Canonical SMILES: Nc1scc(n1)CNC(=O)c1nnn(c1)Cc1ccccc1C
• InChI: InChI=1S/C15H16N6OS/c1-10-4-2-3-5-11(10)7-21-8-13(19-20-21)14(22)17-6-12-9-23-15(16)18-12/h2-5,8-9H,6-7H2,1H3,(H2,16,18)(H,17,22)
• InChIKey: CYRSXVCZQIHSIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.519055
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0072198
• LogD (pH = 7.4): 2.0379167
• Log P: 2.038353
• 摩尔折射率: 100.0478 cm^3
• 极化性: 32.62033 Å^3
• 极化表面积: 98.72 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: 2
• Log P: 0.74
• LOG S: -2.23
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 5