2-{5-[(2S)-2-amino-1-phenylpropan-2-yl]-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-1-yl}ethan-1-ol

• ChemBase编号: 611185
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: n1c(C2(CC2)c2ccccc2)nn(c1[C@](Cc1ccccc1)(N)C)CCO
• Canonical SMILES: OCCn1nc(nc1[C@](Cc1ccccc1)(N)C)C1(CC1)c1ccccc1
• InChI: InChI=1S/C22H26N4O/c1-21(23,16-17-8-4-2-5-9-17)20-24-19(25-26(20)14-15-27)22(12-13-22)18-10-6-3-7-11-18/h2-11,27H,12-16,23H2,1H3/t21-/m0/s1
• InChIKey: HCACEFXGMQADHE-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(2S)-2-amino-1-phenylpropan-2-yl]-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{5-[(2S)-2-amino-1-phenylpropan-2-yl]-3-(1-phenylcyclopropyl)-1,2,4-triazol-1-yl}ethanol
• 别名: 2-[5-[(1S)-1-amino-1-methyl-2-phenylethyl]-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.384152
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.95653474
• LogD (pH = 7.4): 2.6415231
• Log P: 3.6977742
• 摩尔折射率: 129.1684 cm^3
• 极化性: 41.355618 Å^3
• 极化表面积: 76.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.82
• LOG S: -3.24
• 极化表面积: 76.96 Å^2
• 可自由旋转的化学键: 7