2-{5-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl}acetamide

• ChemBase编号: 447420
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: c1(n(nc(n1)CC(=O)N)Cc1ccc(cc1)C)[C@H]1NC[C@@H](C1)O
• Canonical SMILES: O[C@H]1CN[C@@H](C1)c1nc(nn1Cc1ccc(cc1)C)CC(=O)N
• InChI: InChI=1S/C16H21N5O2/c1-10-2-4-11(5-3-10)9-21-16(13-6-12(22)8-18-13)19-15(20-21)7-14(17)23/h2-5,12-13,18,22H,6-9H2,1H3,(H2,17,23)/t12-,13+/m1/s1
• InChIKey: VAEBVPZIUZGZSH-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl}acetamide
• IUPAC传统名: 2-{5-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl}acetamide
• 别名: 2-[5-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1-(4-methylbenzyl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.781774
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.771704
• LogD (pH = 7.4): -0.033168163
• Log P: 0.5847676
• 摩尔折射率: 97.7592 cm^3
• 极化性: 33.06218 Å^3
• 极化表面积: 106.06 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: 3
• Log P: -0.93
• LOG S: -2.02
• 极化表面积: 106.06 Å^2
• 可自由旋转的化学键: 5