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

• ChemBase编号: 511874
• 分子式: C14H20N6O2S
• 平均质量: 336.4126
• 单一同位素质量: 336.13684491
• SMILES: c1(nnn(c1)CC(=O)N(CC)CC)C(=O)NCc1nc(sc1)C
• Canonical SMILES: CCN(C(=O)Cn1nnc(c1)C(=O)NCc1csc(n1)C)CC
• InChI: InChI=1S/C14H20N6O2S/c1-4-19(5-2)13(21)8-20-7-12(17-18-20)14(22)15-6-11-9-23-10(3)16-11/h7,9H,4-6,8H2,1-3H3,(H,15,22)
• InChIKey: QUNDDVXMFVDSAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.508897
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.100786336
• LogD (pH = 7.4): -0.0998345
• Log P: -0.099792026
• 摩尔折射率: 97.8584 cm^3
• 极化性: 32.459988 Å^3
• 极化表面积: 93.01 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: 6
• 质子供体: 1
• Log P: 0.26
• LOG S: -3.11
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 5