2-(5-{5-[(dimethylamino)methyl]furan-2-yl}-3-methyl-1H-1,2,4-triazol-1-yl)acetic acid

• ChemBase编号: 832908
• 分子式: C12H16N4O3
• 平均质量: 264.28044
• 单一同位素质量: 264.12224039
• SMILES: c1(n(nc(n1)C)CC(=O)O)c1oc(cc1)CN(C)C
• Canonical SMILES: CN(Cc1ccc(o1)c1nc(nn1CC(=O)O)C)C
• InChI: InChI=1S/C12H16N4O3/c1-8-13-12(16(14-8)7-11(17)18)10-5-4-9(19-10)6-15(2)3/h4-5H,6-7H2,1-3H3,(H,17,18)
• InChIKey: KSTUTTIYDDQWOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{5-[(dimethylamino)methyl]furan-2-yl}-3-methyl-1H-1,2,4-triazol-1-yl)acetic acid
• IUPAC传统名: (5-{5-[(dimethylamino)methyl]furan-2-yl}-3-methyl-1,2,4-triazol-1-yl)acetic acid
• 别名: (5-{5-[(dimethylamino)methyl]-2-furyl}-3-methyl-1H-1,2,4-triazol-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.6041887
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.305156
• LogD (pH = 7.4): -2.3313239
• Log P: -2.3030274
• 摩尔折射率: 90.7572 cm^3
• 极化性: 26.459198 Å^3
• 极化表面积: 84.39 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: 6
• 质子供体: 1
• Log P: 0.02
• LOG S: -3.21
• 极化表面积: 84.39 Å^2
• 可自由旋转的化学键: 5