2-{3-[(3,4-dimethoxyphenyl)methyl]-5-[(2S)-5-oxopyrrolidin-2-yl]-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase编号: 601569
• 分子式: C17H20N4O5
• 平均质量: 360.3645
• 单一同位素质量: 360.14336976
• SMILES: n1(c(nc(n1)Cc1cc(c(cc1)OC)OC)[C@H]1NC(=O)CC1)CC(=O)O
• Canonical SMILES: COc1cc(ccc1OC)Cc1nn(c(n1)[C@@H]1CCC(=O)N1)CC(=O)O
• InChI: InChI=1S/C17H20N4O5/c1-25-12-5-3-10(7-13(12)26-2)8-14-19-17(11-4-6-15(22)18-11)21(20-14)9-16(23)24/h3,5,7,11H,4,6,8-9H2,1-2H3,(H,18,22)(H,23,24)/t11-/m0/s1
• InChIKey: XDZIIPNHGDYJAJ-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(3,4-dimethoxyphenyl)methyl]-5-[(2S)-5-oxopyrrolidin-2-yl]-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC传统名: {3-[(3,4-dimethoxyphenyl)methyl]-5-[(2S)-5-oxopyrrolidin-2-yl]-1,2,4-triazol-1-yl}acetic acid
• 别名: {3-(3,4-dimethoxybenzyl)-5-[(2S)-5-oxopyrrolidin-2-yl]-1H-1,2,4-triazol-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.2397048
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.5908035
• LogD (pH = 7.4): -2.8312
• Log P: 0.65742093
• 摩尔折射率: 102.3776 cm^3
• 极化性: 34.8122 Å^3
• 极化表面积: 115.57 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: 2
• Log P: -0.84
• LOG S: -2.42
• 极化表面积: 115.57 Å^2
• 可自由旋转的化学键: 7