N,N-diethyl-1-[(1s,4s)-4-(thiophene-2-amido)cyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 483911
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](NC(=O)c2sccc2)CC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)NC(=O)c1cccs1)CC
• InChI: InChI=1S/C18H25N5O2S/c1-3-22(4-2)18(25)15-12-23(21-20-15)14-9-7-13(8-10-14)19-17(24)16-6-5-11-26-16/h5-6,11-14H,3-4,7-10H2,1-2H3,(H,19,24)/t13-,14+
• InChIKey: IMKZLFZUYBHRGF-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-[(1s,4s)-4-(thiophene-2-amido)cyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N,N-diethyl-1-[(1s,4s)-4-(thiophene-2-amido)cyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: N,N-diethyl-1-{cis-4-[(2-thienylcarbonyl)amino]cyclohexyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 2.52
• LOG S: -4.84

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.26884
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.309261
• LogD (pH = 7.4): 2.3092613
• Log P: 2.3092613
• 摩尔折射率: 112.6608 cm^3
• 极化性: 37.876926 Å^3
• 极化表面积: 80.12 Å^2