1-[(diethylcarbamoyl)methyl]-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 329832
• 分子式: C15H22N6O2S
• 平均质量: 350.43918
• 单一同位素质量: 350.15249497
• SMILES: c1(nnn(c1)CC(=O)N(CC)CC)C(=O)NCCc1c(ncs1)C
• Canonical SMILES: CCN(C(=O)Cn1nnc(c1)C(=O)NCCc1scnc1C)CC
• InChI: InChI=1S/C15H22N6O2S/c1-4-20(5-2)14(22)9-21-8-12(18-19-21)15(23)16-7-6-13-11(3)17-10-24-13/h8,10H,4-7,9H2,1-3H3,(H,16,23)
• InChIKey: NKXVPWKZIKPMEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.710173
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.24781391
• LogD (pH = 7.4): 0.24811918
• Log P: 0.24814214
• 摩尔折射率: 103.1809 cm^3
• 极化性: 34.28483 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.34
• LOG S: -3.5
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 6