N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-1H-1,2,3-triazole-5-carboxamide

• ChemBase编号: 528932
• 分子式: C10H13N5OS
• 平均质量: 251.30812
• 单一同位素质量: 251.08408106
• SMILES: n1c(sc(c1C)C)CCNC(=O)c1[nH]nnc1
• Canonical SMILES: Cc1sc(nc1C)CCNC(=O)c1[nH]nnc1
• InChI: InChI=1S/C10H13N5OS/c1-6-7(2)17-9(13-6)3-4-11-10(16)8-5-12-15-14-8/h5H,3-4H2,1-2H3,(H,11,16)(H,12,14,15)
• InChIKey: WGAIITFKLPBRKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.1622624
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.27711803
• LogD (pH = 7.4): -0.7476987
• Log P: 0.3615475
• 摩尔折射率: 65.4502 cm^3
• 极化性: 23.78774 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.98
• LOG S: -1.86
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4