N-(propan-2-yl)-1-[(1s,4s)-4-(2,2-dimethyloxane-4-amido)cyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 332167
• 分子式: C20H33N5O3
• 平均质量: 391.50772
• 单一同位素质量: 391.25833994
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](NC(=O)C2CC(OCC2)(C)C)CC1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)NC(=O)C1CCOC(C1)(C)C)C
• InChI: InChI=1S/C20H33N5O3/c1-13(2)21-19(27)17-12-25(24-23-17)16-7-5-15(6-8-16)22-18(26)14-9-10-28-20(3,4)11-14/h12-16H,5-11H2,1-4H3,(H,21,27)(H,22,26)/t14?,15-,16+
• InChIKey: KEADPAVNZRXVSF-MQVJKMGUSA-N

名称和登记号

名称

• IUPAC标准名: N-(propan-2-yl)-1-[(1s,4s)-4-(2,2-dimethyloxane-4-amido)cyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-isopropyl-1-[(1s,4s)-4-(2,2-dimethyloxane-4-amido)cyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cis-4-{[(2,2-dimethyltetrahydro-2H-pyran-4-yl)carbonyl]amino}cyclohexyl)-N-isopropyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.843171
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4964526
• LogD (pH = 7.4): 1.49644
• Log P: 1.496454
• 摩尔折射率: 117.6816 cm^3
• 极化性: 40.82398 Å^3

Provided by Chembridge

• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 2
• Log P: 1.44
• LOG S: -4.61