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

• ChemBase编号: 757934
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: n1(c(nc(n1)COc1ccc(C(C)(C)C)cc1)C1CNCC1)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nc(nc1C1CNCC1)COc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C19H26N4O3/c1-19(2,3)14-4-6-15(7-5-14)26-12-16-21-18(13-8-9-20-10-13)23(22-16)11-17(24)25/h4-7,13,20H,8-12H2,1-3H3,(H,24,25)
• InChIKey: MOGALWPCKWUESX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.166651
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.07741285
• LogD (pH = 7.4): 0.0787114
• Log P: 0.078864984
• 摩尔折射率: 109.5898 cm^3
• 极化性: 37.94518 Å^3
• 极化表面积: 89.27 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: 6
• 质子供体: 2
• Log P: 2.4
• LOG S: -5.93
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 7