N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-4-(propan-2-yl)-1,3-thiazole-2-carboxamide

• ChemBase编号: 547824
• 分子式: C13H19N5OS
• 平均质量: 293.38786
• 单一同位素质量: 293.13103125
• SMILES: n1c(C(=O)NC(c2ncnn2CC)C)scc1C(C)C
• Canonical SMILES: CCn1ncnc1C(NC(=O)c1scc(n1)C(C)C)C
• InChI: InChI=1S/C13H19N5OS/c1-5-18-11(14-7-15-18)9(4)16-12(19)13-17-10(6-20-13)8(2)3/h6-9H,5H2,1-4H3,(H,16,19)
• InChIKey: PMDMUYKHWQIOLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.351743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9233049
• LogD (pH = 7.4): 1.9233395
• Log P: 1.9233444
• 摩尔折射率: 89.7712 cm^3
• 极化性: 29.269806 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: 1.72
• LOG S: -2.81
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5