(1R,2S)-N-methyl-2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]cyclohexane-1-carboxamide

• ChemBase编号: 518454
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: n1c([nH]nc1C1CCOCC1)[C@@H]1[C@H](C(=O)NC)CCCC1
• Canonical SMILES: CNC(=O)[C@@H]1CCCC[C@@H]1c1[nH]nc(n1)C1CCOCC1
• InChI: InChI=1S/C15H24N4O2/c1-16-15(20)12-5-3-2-4-11(12)14-17-13(18-19-14)10-6-8-21-9-7-10/h10-12H,2-9H2,1H3,(H,16,20)(H,17,18,19)/t11-,12+/m0/s1
• InChIKey: ZKHNSNJNHKJBPX-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S)-N-methyl-2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]cyclohexane-1-carboxamide
• IUPAC传统名: (1R,2S)-N-methyl-2-[5-(oxan-4-yl)-2H-1,2,4-triazol-3-yl]cyclohexane-1-carboxamide
• 别名: (1R*,2S*)-N-methyl-2-[3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 8.40621
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3435074
• LogD (pH = 7.4): 1.3044715
• Log P: 1.3441019
• 摩尔折射率: 80.8963 cm^3
• 极化性: 30.588549 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.16
• LOG S: -2.51
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 3