2-[3-(4-tert-butylphenoxymethyl)-5-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase编号: 537351
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: n1(c(nc(n1)COc1ccc(C(C)(C)C)cc1)[C@H]1NC[C@@H](C1)O)CC(=O)O
• Canonical SMILES: O[C@H]1CN[C@@H](C1)c1nc(nn1CC(=O)O)COc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C19H26N4O4/c1-19(2,3)12-4-6-14(7-5-12)27-11-16-21-18(15-8-13(24)9-20-15)23(22-16)10-17(25)26/h4-7,13,15,20,24H,8-11H2,1-3H3,(H,25,26)/t13-,15+/m1/s1
• InChIKey: RDTZQCOMGWZHTC-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(4-tert-butylphenoxymethyl)-5-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC传统名: [3-(4-tert-butylphenoxymethyl)-5-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1,2,4-triazol-1-yl]acetic acid
• 别名: {3-[(4-tert-butylphenoxy)methyl]-5-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.0672653
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.73730177
• LogD (pH = 7.4): -0.84003145
• Log P: -0.7390065
• 摩尔折射率: 110.6517 cm^3
• 极化性: 38.667694 Å^3
• 极化表面积: 109.5 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: 7
• 质子供体: 3
• Log P: 1.2
• LOG S: -5.03
• 极化表面积: 109.5 Å^2
• 可自由旋转的化学键: 7