1-cyclohexyl-N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 433921
• 分子式: C18H21N5OS2
• 平均质量: 387.52224
• 单一同位素质量: 387.11875232
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)N(Cc1nc(sc1)c1sccc1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)C1CCCCC1)Cc1csc(n1)c1cccs1
• InChI: InChI=1S/C18H21N5OS2/c1-22(10-13-12-26-17(19-13)16-8-5-9-25-16)18(24)15-11-23(21-20-15)14-6-3-2-4-7-14/h5,8-9,11-12,14H,2-4,6-7,10H2,1H3
• InChIKey: YBYWVXMBWDGHAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-cyclohexyl-N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: 1-cyclohexyl-N-methyl-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7699733
• LogD (pH = 7.4): 3.769999
• Log P: 3.7699995
• 摩尔折射率: 124.1227 cm^3
• 极化性: 39.38766 Å^3
• 极化表面积: 63.91 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: 5
• 质子供体: 0
• Log P: 2.94
• LOG S: -5.17
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5