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

• ChemBase编号: 673528
• 分子式: C14H15N5OS2
• 平均质量: 333.4318
• 单一同位素质量: 333.07180213
• SMILES: c1(nc(sc1)c1sccc1)C(=O)NCCn1nc(nc1C)C
• Canonical SMILES: Cc1nn(c(n1)C)CCNC(=O)c1csc(n1)c1cccs1
• InChI: InChI=1S/C14H15N5OS2/c1-9-16-10(2)19(18-9)6-5-15-13(20)11-8-22-14(17-11)12-4-3-7-21-12/h3-4,7-8H,5-6H2,1-2H3,(H,15,20)
• InChIKey: RHURMLHAQBLBLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.685326
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8624853
• LogD (pH = 7.4): 1.863397
• Log P: 1.8634086
• 摩尔折射率: 108.0926 cm^3
• 极化性: 32.703014 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: 1.22
• LOG S: -2.67
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5