2-{[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]amino}-N-(1,3-thiazol-2-yl)propanamide

• ChemBase编号: 556803
• 分子式: C12H18N6OS
• 平均质量: 294.37592
• 单一同位素质量: 294.12628023
• SMILES: N(c1nccs1)C(=O)C(NCCc1n(cnn1)CC)C
• Canonical SMILES: CCn1cnnc1CCNC(C(=O)Nc1nccs1)C
• InChI: InChI=1S/C12H18N6OS/c1-3-18-8-15-17-10(18)4-5-13-9(2)11(19)16-12-14-6-7-20-12/h6-9,13H,3-5H2,1-2H3,(H,14,16,19)
• InChIKey: LTHSBZSFBGRYRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]amino}-N-(1,3-thiazol-2-yl)propanamide
• IUPAC传统名: 2-{[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]amino}-N-(1,3-thiazol-2-yl)propanamide
• 别名: 2-{[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]amino}-N-1,3-thiazol-2-ylpropanamide

理论计算性质

JChem

• Acid pKa: 10.588162
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3478255
• LogD (pH = 7.4): -0.6139934
• Log P: 0.1674284
• 摩尔折射率: 79.6862 cm^3
• 极化性: 29.172583 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.61
• LOG S: -2.14
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 7