(3R,5S)-5-{1-[(4-ethylphenyl)methyl]-3-(5-methylfuran-2-yl)-1H-1,2,4-triazol-5-yl}pyrrolidin-3-ol

• ChemBase编号: 565556
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: n1c(n(nc1c1oc(cc1)C)Cc1ccc(cc1)CC)[C@H]1NC[C@@H](C1)O
• Canonical SMILES: CCc1ccc(cc1)Cn1nc(nc1[C@H]1NC[C@@H](C1)O)c1ccc(o1)C
• InChI: InChI=1S/C20H24N4O2/c1-3-14-5-7-15(8-6-14)12-24-20(17-10-16(25)11-21-17)22-19(23-24)18-9-4-13(2)26-18/h4-9,16-17,21,25H,3,10-12H2,1-2H3/t16-,17+/m1/s1
• InChIKey: YLRGGDJADFFGII-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.828865
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4086729
• LogD (pH = 7.4): 2.1627502
• Log P: 3.0199218
• 摩尔折射率: 122.5212 cm^3
• 极化性: 38.9133 Å^3
• 极化表面积: 76.11 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: 5
• 质子供体: 2
• Log P: 2.35
• LOG S: -2.77
• 极化表面积: 76.11 Å^2
• 可自由旋转的化学键: 5