(3R,5S)-5-[1-cyclohexyl-3-(3-methoxyphenoxymethyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-3-ol

• ChemBase编号: 575870
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(n(nc(n1)COc1cc(OC)ccc1)C1CCCCC1)[C@H]1NC[C@@H](C1)O
• Canonical SMILES: COc1cccc(c1)OCc1nn(c(n1)[C@H]1NC[C@@H](C1)O)C1CCCCC1
• InChI: InChI=1S/C20H28N4O3/c1-26-16-8-5-9-17(11-16)27-13-19-22-20(18-10-15(25)12-21-18)24(23-19)14-6-3-2-4-7-14/h5,8-9,11,14-15,18,21,25H,2-4,6-7,10,12-13H2,1H3/t15-,18+/m1/s1
• InChIKey: VBEIXTGDTWGNHV-QAPCUYQASA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-5-[1-cyclohexyl-3-(3-methoxyphenoxymethyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-3-ol
• IUPAC传统名: (3R,5S)-5-[2-cyclohexyl-5-(3-methoxyphenoxymethyl)-1,2,4-triazol-3-yl]pyrrolidin-3-ol
• 别名: (3R,5S)-5-{1-cyclohexyl-3-[(3-methoxyphenoxy)methyl]-1H-1,2,4-triazol-5-yl}pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.828863
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.03814013
• LogD (pH = 7.4): 1.6985905
• Log P: 2.3071308
• 摩尔折射率: 113.3786 cm^3
• 极化性: 39.914345 Å^3
• 极化表面积: 81.43 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: 6
• 质子供体: 2
• Log P: 1.56
• LOG S: -2.24
• 极化表面积: 81.43 Å^2
• 可自由旋转的化学键: 6