2-benzyl-N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 539195
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: c1(nc(sc1)Cc1ccccc1)C(=O)NCCn1nc(nc1C)C
• Canonical SMILES: Cc1nn(c(n1)C)CCNC(=O)c1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C17H19N5OS/c1-12-19-13(2)22(21-12)9-8-18-17(23)15-11-24-16(20-15)10-14-6-4-3-5-7-14/h3-7,11H,8-10H2,1-2H3,(H,18,23)
• InChIKey: TWYWTCUAHOSQJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-benzyl-N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-benzyl-N-[2-(dimethyl-1,2,4-triazol-1-yl)ethyl]-1,3-thiazole-4-carboxamide
• 别名: 2-benzyl-N-[2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.531836
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1856258
• LogD (pH = 7.4): 2.186544
• Log P: 2.1865556
• 摩尔折射率: 105.2637 cm^3
• 极化性: 35.05913 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.71
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6