2-[5-(1-carbamoylcyclopropyl)-3-(4-methoxyphenoxymethyl)-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase编号: 501059
• 分子式: C16H18N4O5
• 平均质量: 346.33792
• 单一同位素质量: 346.1277197
• SMILES: C1(c2n(nc(n2)COc2ccc(cc2)OC)CC(=O)O)(CC1)C(=O)N
• Canonical SMILES: COc1ccc(cc1)OCc1nn(c(n1)C1(CC1)C(=O)N)CC(=O)O
• InChI: InChI=1S/C16H18N4O5/c1-24-10-2-4-11(5-3-10)25-9-12-18-15(16(6-7-16)14(17)23)20(19-12)8-13(21)22/h2-5H,6-9H2,1H3,(H2,17,23)(H,21,22)
• InChIKey: JKEADSVCCSUYBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(1-carbamoylcyclopropyl)-3-(4-methoxyphenoxymethyl)-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC传统名: [5-(1-carbamoylcyclopropyl)-3-(4-methoxyphenoxymethyl)-1,2,4-triazol-1-yl]acetic acid
• 别名: {5-[1-(aminocarbonyl)cyclopropyl]-3-[(4-methoxyphenoxy)methyl]-1H-1,2,4-triazol-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.2107768
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.3630017
• LogD (pH = 7.4): -2.5849915
• Log P: 0.9085987
• 摩尔折射率: 97.1501 cm^3
• 极化性: 33.062534 Å^3
• 极化表面积: 129.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.43
• LOG S: -2.67
• 极化表面积: 129.56 Å^2
• 可自由旋转的化学键: 8