(R)-cyclohexyl[3-(oxan-4-yl)-1-propyl-1H-1,2,4-triazol-5-yl]methanol

• ChemBase编号: 398294
• 分子式: C17H29N3O2
• 平均质量: 307.43106
• 单一同位素质量: 307.22597718
• SMILES: n1c(n(nc1C1CCOCC1)CCC)[C@@H](C1CCCCC1)O
• Canonical SMILES: CCCn1nc(nc1[C@@H](C1CCCCC1)O)C1CCOCC1
• InChI: InChI=1S/C17H29N3O2/c1-2-10-20-17(15(21)13-6-4-3-5-7-13)18-16(19-20)14-8-11-22-12-9-14/h13-15,21H,2-12H2,1H3/t15-/m1/s1
• InChIKey: HGRRUGGOEQZUCP-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: (R)-cyclohexyl[3-(oxan-4-yl)-1-propyl-1H-1,2,4-triazol-5-yl]methanol
• IUPAC传统名: (R)-cyclohexyl[5-(oxan-4-yl)-2-propyl-1,2,4-triazol-3-yl]methanol
• 别名: (R)-cyclohexyl[1-propyl-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]methanol

理论计算性质

JChem

• Acid pKa: 13.187464
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9268324
• LogD (pH = 7.4): 2.9268434
• Log P: 2.9268441
• 摩尔折射率: 98.4164 cm^3
• 极化性: 33.575825 Å^3
• 极化表面积: 60.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.56
• 极化表面积: 60.17 Å^2
• 可自由旋转的化学键: 5