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

• ChemBase编号: 682536
• 分子式: C22H30N6O3
• 平均质量: 426.512
• 单一同位素质量: 426.23793885
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](NC(=O)c2ccc(NC(=O)C)cc2)CC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)NC(=O)c1ccc(cc1)NC(=O)C)CC
• InChI: InChI=1S/C22H30N6O3/c1-4-27(5-2)22(31)20-14-28(26-25-20)19-12-10-18(11-13-19)24-21(30)16-6-8-17(9-7-16)23-15(3)29/h6-9,14,18-19H,4-5,10-13H2,1-3H3,(H,23,29)(H,24,30)/t18-,19+
• InChIKey: CCAOCLFKJPOREJ-KDURUIRLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.739476
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.63409
• LogD (pH = 7.4): 1.6340901
• Log P: 1.6340903
• 摩尔折射率: 130.6339 cm^3
• 极化性: 44.064293 Å^3
• 极化表面积: 109.22 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: 2
• Log P: 1.99
• LOG S: -5.28
• 极化表面积: 109.22 Å^2
• 可自由旋转的化学键: 5