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

• ChemBase编号: 686389
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1c(n(nc1c1ccncc1)CCc1ccccc1)[C@H]1NC[C@@H](C1)O
• Canonical SMILES: O[C@H]1CN[C@@H](C1)c1nc(nn1CCc1ccccc1)c1ccncc1
• InChI: InChI=1S/C19H21N5O/c25-16-12-17(21-13-16)19-22-18(15-6-9-20-10-7-15)23-24(19)11-8-14-4-2-1-3-5-14/h1-7,9-10,16-17,21,25H,8,11-13H2/t16-,17+/m1/s1
• InChIKey: PVQYSUOLDKBQNZ-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-5-[1-(2-phenylethyl)-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]pyrrolidin-3-ol
• IUPAC传统名: (3R,5S)-5-[2-(2-phenylethyl)-5-(pyridin-4-yl)-1,2,4-triazol-3-yl]pyrrolidin-3-ol
• 别名: (3R,5S)-5-[1-(2-phenylethyl)-3-pyridin-4-yl-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: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.69350755
• LogD (pH = 7.4): 1.0612425
• Log P: 1.928287
• 摩尔折射率: 117.9365 cm^3
• 极化性: 37.536777 Å^3
• 极化表面积: 75.86 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: 1.21
• LOG S: -1.67
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 5