N,N-diethyl-1-[(1s,4s)-4-(2H-1,3-benzodioxole-5-amido)cyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 864323
• 分子式: C21H27N5O4
• 平均质量: 413.47018
• 单一同位素质量: 413.20630437
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](NC(=O)c2cc3c(OCO3)cc2)CC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)NC(=O)c1ccc2c(c1)OCO2)CC
• InChI: InChI=1S/C21H27N5O4/c1-3-25(4-2)21(28)17-12-26(24-23-17)16-8-6-15(7-9-16)22-20(27)14-5-10-18-19(11-14)30-13-29-18/h5,10-12,15-16H,3-4,6-9,13H2,1-2H3,(H,22,27)/t15-,16+
• InChIKey: XMZJZMAUZALKLK-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-[(1s,4s)-4-(2H-1,3-benzodioxole-5-amido)cyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N,N-diethyl-1-[(1s,4s)-4-(2H-1,3-benzodioxole-5-amido)cyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-{cis-4-[(1,3-benzodioxol-5-ylcarbonyl)amino]cyclohexyl}-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.71839
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.019613
• LogD (pH = 7.4): 2.0196135
• Log P: 2.0196135
• 摩尔折射率: 121.5378 cm^3
• 极化性: 41.679493 Å^3
• 极化表面积: 98.58 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: 7
• 质子供体: 1
• Log P: 2.45
• LOG S: -4.36
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 4