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

• ChemBase编号: 510730
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](NC(=O)C2CC2)CC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)NC(=O)C1CC1)CC
• InChI: InChI=1S/C17H27N5O2/c1-3-21(4-2)17(24)15-11-22(20-19-15)14-9-7-13(8-10-14)18-16(23)12-5-6-12/h11-14H,3-10H2,1-2H3,(H,18,23)/t13-,14+
• InChIKey: WSFJPFMXGFVPLX-OKILXGFUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.918283
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3220015
• LogD (pH = 7.4): 1.3220017
• Log P: 1.3220017
• 摩尔折射率: 102.4996 cm^3
• 极化性: 34.600666 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.09
• LOG S: -3.67
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4