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

• ChemBase编号: 469832
• 分子式: C21H26N6O2S
• 平均质量: 426.53514
• 单一同位素质量: 426.1837951
• SMILES: c1(nnn(c1)CC(=O)N(CC)CC)C(=O)N(Cc1c(ncs1)C)Cc1ccccc1
• Canonical SMILES: CCN(C(=O)Cn1nnc(c1)C(=O)N(Cc1scnc1C)Cc1ccccc1)CC
• InChI: InChI=1S/C21H26N6O2S/c1-4-25(5-2)20(28)14-27-12-18(23-24-27)21(29)26(11-17-9-7-6-8-10-17)13-19-16(3)22-15-30-19/h6-10,12,15H,4-5,11,13-14H2,1-3H3
• InChIKey: OBVJIYGUDNJWRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9073924
• LogD (pH = 7.4): 1.9076271
• Log P: 1.9076301
• 摩尔折射率: 127.8248 cm^3
• 极化性: 43.804703 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.03
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 7